(5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C24H34O2 — CID 18597454

About (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 18597454) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 18597454
• Molecular Formula: C24H34O2
• Molecular Weight: 354.53 g/mol
• Exact Mass: 354.26
• IUPAC Name: (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C#C[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C24H34O2/c1-6-24(16(3)25)12-9-20-18-13-15(2)21-14-17(26)7-10-22(21,4)19(18)8-11-23(20,24)5/h1,15,18-21H,7-14H2,2-5H3/t15-,18+,19-,20-,21+,22+,23-,24+/m0/s1
• InChIKey: REDZZOWOHMTSLA-OMNGNXQGSA-N
• XLogP: 5.05
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 18597454) is (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C#C[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is REDZZOWOHMTSLA-OMNGNXQGSA-N. The full InChI is InChI=1S/C24H34O2/c1-6-24(16(3)25)12-9-20-18-13-15(2)21-14-17(26)7-10-22(21,4)19(18)8-11-23(20,24)5/h1,15,18-21H,7-14H2,2-5H3/t15-,18+,19-,20-,21+,22+,23-,24+/m0/s1.

What are the key properties of (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

(5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 354.53 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-ethynyl-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18597454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).