API & reference standards

Diosgenin

Diosgenin is listed in the API and reference-standard collection under CAS 512-04-9. Its represented structure has formula C27H42O3 and a calculated molecular weight of 414.63 g/mol.

2D chemical structure

Chemical identity

Catalog name: Diosgenin
Common name: Diosgenin
Chemical name: Not available
CAS: 512-04-9
SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey: WQLVFSAGQJTQCK-VKROHFNGSA-N
Associated API: Dioscorea Nipponica Rhizome

Record ID: A2e372b9d9533

Computed properties

C27H42O3 Molecular formula

414.63 g/molMolecular weight

414.3134 DaMonoisotopic exact mass

38.69 Å²Topological polar surface area

5.7139 Calculated LogP (Wildman–Crippen)

117.7008 cm³/molMolar refractivity (Wildman–Crippen)

3 countHydrogen-bond acceptors

1 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	414.63	72.61
Calculated LogP (Wildman–Crippen)	5.7139	93.72
Topological polar surface area	38.69	20.69
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	0	3.45

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C27H42O3	dimensionless
Molecular weight	414.63	g/mol
Monoisotopic exact mass	414.3134	Da
Topological polar surface area	38.69	Å²
Calculated LogP (Wildman–Crippen)	5.7139	dimensionless
Molar refractivity (Wildman–Crippen)	117.7008	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	0	count
Heavy atoms	30	count
Heteroatoms	3	count
Rings	6	count
Aromatic rings	0	count
Aliphatic rings	6	count
Saturated rings	5	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	2	count
Saturated heterocycles	2	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	4	count
Fraction of sp³ carbon atoms	0.9259	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	11	count
Unspecified atom stereocenters	0	count
Spiro atoms	1	count
Bridgehead atoms	0	count
Labute approximate surface area	182.5245	Å²
Valence electrons	168	count
Radical electrons	0	count
Bertz complexity	736.3902	index
Balaban J	1.2822	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 Diosgenin

PDE, HBEL and impurity assessment for Diosgenin

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

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

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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