(8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C27H42O4 — CID 57079054

About (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57079054) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 57079054
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCOC1(OC2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(CO)[C@@H]4CC[C@]23C)CCCCC1
• InChI: InChI=1S/C27H42O4/c1-3-30-27(13-5-4-6-14-27)31-24-10-9-22-21-8-7-19-17-20(29)11-16-26(19,18-28)23(21)12-15-25(22,24)2/h17,21-24,28H,3-16,18H2,1-2H3/t21-,22-,23+,24?,25-,26+/m0/s1
• InChIKey: PUZIFVORCMZRLS-MWJSIFSCSA-N
• XLogP: 5.57
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57079054) is (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCOC1(OC2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(CO)[C@@H]4CC[C@]23C)CCCCC1.

What is the InChIKey of (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is PUZIFVORCMZRLS-MWJSIFSCSA-N. The full InChI is InChI=1S/C27H42O4/c1-3-30-27(13-5-4-6-14-27)31-24-10-9-22-21-8-7-19-17-20(29)11-16-26(19,18-28)23(21)12-15-25(22,24)2/h17,21-24,28H,3-16,18H2,1-2H3/t21-,22-,23+,24?,25-,26+/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 430.63 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57079054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).