API & reference standards

(+)-Aphidicolin

(+)-Aphidicolin is listed in the API and reference-standard collection under CAS 38966-21-1. Its represented structure has formula C20H34O4 and a calculated molecular weight of 338.49 g/mol.

2D chemical structure

Chemical identity

Catalog name: (+)-Aphidicolin
Common name: (+)-Aphidicolin
Chemical name: Not available
CAS: 38966-21-1
SMILES: C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChI: InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
Associated API: Aphidicolin

Record ID: A03afb8e9bfef

Computed properties

C20H34O4 Molecular formula

338.488 g/molMolecular weight

338.2457 DaMonoisotopic exact mass

80.92 Å²Topological polar surface area

2.0858 Calculated LogP (Wildman–Crippen)

91.1812 cm³/molMolar refractivity (Wildman–Crippen)

4 countHydrogen-bond acceptors

4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	338.488	55.24
Calculated LogP (Wildman–Crippen)	2.0858	44.12
Topological polar surface area	80.92	58.71
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	4	89.70
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C20H34O4	dimensionless
Molecular weight	338.488	g/mol
Monoisotopic exact mass	338.2457	Da
Topological polar surface area	80.92	Å²
Calculated LogP (Wildman–Crippen)	2.0858	dimensionless
Molar refractivity (Wildman–Crippen)	91.1812	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	4	count
Rotatable bonds (strict)	2	count
Heavy atoms	24	count
Heteroatoms	4	count
Rings	4	count
Aromatic rings	0	count
Aliphatic rings	4	count
Saturated rings	4	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	4	count
Fraction of sp³ carbon atoms	1	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	8	count
Unspecified atom stereocenters	0	count
Spiro atoms	1	count
Bridgehead atoms	2	count
Labute approximate surface area	144.8268	Å²
Valence electrons	138	count
Radical electrons	0	count
Bertz complexity	523.7682	index
Balaban J	1.7439	index

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 (+)-Aphidicolin

PDE, HBEL and impurity assessment for (+)-Aphidicolin

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

For pharmaceutical development, explore prediction of degradation products of (+)-Aphidicolin and qualification of impurities related to (+)-Aphidicolin.

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.

Discuss an assessment for (+)-Aphidicolin

Explore Altox services and software through the Altox Pharma-Hub.