[(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate

C30H46O7 — CID 102184941

About [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate

[(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate (PubChem CID 102184941) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate.

Molecular Properties

• Compound Name: [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate
• PubChem CID: 102184941
• Molecular Formula: C30H46O7
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.32
• IUPAC Name: [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)CO)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H46O7/c1-18(5-9-26(34)36-4)22-7-8-23-28-24(12-14-30(22,23)3)29(2)13-11-20(32)15-19(29)16-25(28)37-27(35)10-6-21(33)17-31/h18-19,22-25,28,31H,5-17H2,1-4H3/t18-,19?,22-,23+,24+,25-,28+,29+,30-/m1/s1
• InChIKey: PYYVCVREWSYILL-LTRPJSEGSA-N
• XLogP: 4.67
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate?

The IUPAC name of [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate (CID 102184941) is [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate.

What is the SMILES notation for [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate?

The canonical SMILES for [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)CO)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate?

The InChIKey is PYYVCVREWSYILL-LTRPJSEGSA-N. The full InChI is InChI=1S/C30H46O7/c1-18(5-9-26(34)36-4)22-7-8-23-28-24(12-14-30(22,23)3)29(2)13-11-20(32)15-19(29)16-25(28)37-27(35)10-6-21(33)17-31/h18-19,22-25,28,31H,5-17H2,1-4H3/t18-,19?,22-,23+,24+,25-,28+,29+,30-/m1/s1.

What are the key properties of [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate?

[(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate has a molecular weight of 518.69 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 5-hydroxy-4-oxopentanoate is sourced from PubChem (CID 102184941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).