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API & reference standards

Verteporfin

Verteporfin is listed in the API and reference-standard collection under CAS 129497-78-5. Its represented structure has formula C82H84N8O16 and a calculated molecular weight of 1437.61 g/mol.

2D chemical structure

N H N N H N O O H O O O O O O N H N N H N O O O O H O O O O ( S ) ( R ) ( S ) ( R )

Chemical identity

Catalog name
Verteporfin
Common name
Verteporfin
Chemical name
Not available
CAS
129497-78-5
SMILES
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)OC)=C4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC.C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)O)=C4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC
InChI
InChI=1S/2C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29;1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h2*9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/t2*38-,41+/m11/s1
InChIKey
YHNBVDZVUQFVLS-KVIDVROCSA-N
Associated API
Verteporfin

Record ID: A19957db60a42

Computed properties

C82H84N8O16 Molecular formula
1,437.614 g/molMolecular weight
1,436.6005 DaMonoisotopic exact mass
347.12 ŲTopological polar surface area
13.2138 Calculated LogP (Wildman–Crippen)
400.7204 cm³/molMolar refractivity (Wildman–Crippen)
18 countHydrogen-bond acceptors
6 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 6 12 18 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 20 40 60 80 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight1,437.61499.75
Calculated LogP (Wildman–Crippen)13.213899.84
Topological polar surface area347.1299.00
Hydrogen-bond acceptors1899.19
Hydrogen-bond donors696.36
Rotatable bonds (strict)1898.14

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC82H84N8O16dimensionless
Molecular weight1,437.614g/mol
Monoisotopic exact mass1,436.6005Da
Topological polar surface area347.12Ų
Calculated LogP (Wildman–Crippen)13.2138dimensionless
Molar refractivity (Wildman–Crippen)400.7204cm³/mol
Hydrogen-bond acceptors18count
Hydrogen-bond donors6count
Rotatable bonds (strict)18count
Heavy atoms106count
Heteroatoms24count
Rings12count
Aromatic rings4count
Aliphatic rings8count
Saturated rings0count
Aromatic heterocycles4count
Aliphatic heterocycles6count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.3171fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms16count
Labute approximate surface area611.1088Ų
Valence electrons548count
Radical electrons0count
Bertz complexity5,277.6553index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Verteporfin

PDE, HBEL and impurity assessment for Verteporfin

For a substance-specific assessment, request a PDE report for Verteporfin or explore HBEL derivation for Verteporfin. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Verteporfin and qualification of impurities related to Verteporfin.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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