(8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C27H44O4 — CID 57179161

About (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57179161) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 57179161
• Molecular Formula: C27H44O4
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.32
• IUPAC Name: (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCOC(C)OC(O)CCCC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C27H44O4/c1-5-30-18(2)31-25(29)8-6-7-19-10-12-23-22-11-9-20-17-21(28)13-15-27(20,4)24(22)14-16-26(19,23)3/h17-19,22-25,29H,5-16H2,1-4H3/t18?,19?,22-,23-,24+,25?,26+,27-/m0/s1
• InChIKey: NTFPLBUYDGYBDX-NMIQZMAZSA-N
• XLogP: 6.02
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	6.02
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 (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57179161) is (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCOC(C)OC(O)CCCC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NTFPLBUYDGYBDX-NMIQZMAZSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-30-18(2)31-25(29)8-6-7-19-10-12-23-22-11-9-20-17-21(28)13-15-27(20,4)24(22)14-16-26(19,23)3/h17-19,22-25,29H,5-16H2,1-4H3/t18?,19?,22-,23-,24+,25?,26+,27-/m0/s1.

What are the key properties of (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 432.65 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10R,13R,14S)-17-[4-(1-ethoxyethoxy)-4-hydroxybutyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57179161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).