(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one

C21H28O3 — CID 87650456

About (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one

(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one (PubChem CID 87650456) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
• PubChem CID: 87650456
• Molecular Formula: C21H28O3
• Molecular Weight: 328.45 g/mol
• Exact Mass: 328.20
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
• SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C21H28O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-16,18,22,24H,5-11H2,2-3H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
• InChIKey: OOBODLXGVYEBSR-VWUMJDOOSA-N
• XLogP: 2.85
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one (CID 87650456) is (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one is C#C[C@]1(O)CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one?

The InChIKey is OOBODLXGVYEBSR-VWUMJDOOSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-16,18,22,24H,5-11H2,2-3H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one?

(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one has a molecular weight of 328.45 g/mol, XLogP of 2.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 87650456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).