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API & reference standards

Oubain

Oubain is listed in the API and reference-standard collection. Its represented structure has formula C29H44O12 and a calculated molecular weight of 584.66 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Oubain
Common name
Oubain
Chemical name
3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-on...
CAS
Not available
SMILES
C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKey
LPMXVESGRSUGHW-HBYQJFLCSA-N

Record ID: A344befc35582

Computed properties

C29H44O12 Molecular formula
584.659 g/molMolecular weight
584.2833 DaMonoisotopic exact mass
206.6 ŲTopological polar surface area
-1.515 Calculated LogP (Wildman–Crippen)
138.5984 cm³/molMolar refractivity (Wildman–Crippen)
12 countHydrogen-bond acceptors
8 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

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

Structural feature counts

0 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 10 20 30 40 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 weight584.65991.09
Calculated LogP (Wildman–Crippen)-1.5155.48
Topological polar surface area206.695.79
Hydrogen-bond acceptors1295.82
Hydrogen-bond donors898.12
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H44O12dimensionless
Molecular weight584.659g/mol
Monoisotopic exact mass584.2833Da
Topological polar surface area206.6Ų
Calculated LogP (Wildman–Crippen)-1.515dimensionless
Molar refractivity (Wildman–Crippen)138.5984cm³/mol
Hydrogen-bond acceptors12count
Hydrogen-bond donors8count
Rotatable bonds (strict)4count
Heavy atoms41count
Heteroatoms12count
Rings6count
Aromatic rings0count
Aliphatic rings6count
Saturated rings5count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.8966fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters15count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area238.0891Ų
Valence electrons232count
Radical electrons0count
Bertz complexity1,084.0152index
Balaban J1.282index

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 Oubain

PDE, HBEL and impurity assessment for Oubain

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

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

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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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