(8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

C39H54O6 — CID 57224738

About (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57224738) has the molecular formula C39H54O6 and a molecular weight of 618.86 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 57224738
• Molecular Formula: C39H54O6
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.39
• IUPAC Name: (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: CC1CC(=O)C(C2=CC(=O)CC3CC[C@@H]4[C@@H](CC[C@]5(C)C(=O)CC[C@@H]45)[C@@]23C)=C2CC[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@]21C(O)O
• InChI: InChI=1S/C39H54O6/c1-20-17-31(41)34(29-8-7-24-26-10-12-33(43)37(26,3)16-14-28(24)39(20,29)35(44)45)30-19-22(40)18-21-5-6-23-25-9-11-32(42)36(25,2)15-13-27(23)38(21,30)4/h19-21,23-28,33,35,43-45H,5-18H2,1-4H3/t20?,21?,23-,24-,25-,26-,27+,28+,33?,36-,37-,38-,39-/m0/s1
• InChIKey: ZRSJQYNQZHGDEZ-CBDANWQFSA-N
• XLogP: 6.11
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione (CID 57224738) is (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione is CC1CC(=O)C(C2=CC(=O)CC3CC[C@@H]4[C@@H](CC[C@]5(C)C(=O)CC[C@@H]45)[C@@]23C)=C2CC[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@]21C(O)O.

What is the InChIKey of (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is ZRSJQYNQZHGDEZ-CBDANWQFSA-N. The full InChI is InChI=1S/C39H54O6/c1-20-17-31(41)34(29-8-7-24-26-10-12-33(43)37(26,3)16-14-28(24)39(20,29)35(44)45)30-19-22(40)18-21-5-6-23-25-9-11-32(42)36(25,2)15-13-27(23)38(21,30)4/h19-21,23-28,33,35,43-45H,5-18H2,1-4H3/t20?,21?,23-,24-,25-,26-,27+,28+,33?,36-,37-,38-,39-/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?

(8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 618.86 g/mol, XLogP of 6.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-1-[(8S,9R,10S,13S,14S)-10-(dihydroxymethyl)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57224738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).