(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C30H50O7 — CID 14442974

About (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 14442974) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 14442974
• Molecular Formula: C30H50O7
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.36
• IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CCCC[C@@](C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H50O7/c1-6-7-11-26(2,35)12-10-25(34)29(5,36)24-9-14-30(37)19-15-21(31)20-16-22(32)23(33)17-27(20,3)18(19)8-13-28(24,30)4/h15,18,20,22-25,32-37H,6-14,16-17H2,1-5H3/t18-,20-,22+,23-,24-,25-,26+,27+,28+,29+,30+/m0/s1
• InChIKey: ZNPMJPUCIVJNRH-ZWPRNGFDSA-N
• XLogP: 3.02
• TPSA: 138.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 14442974) is (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CCCC[C@@](C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is ZNPMJPUCIVJNRH-ZWPRNGFDSA-N. The full InChI is InChI=1S/C30H50O7/c1-6-7-11-26(2,35)12-10-25(34)29(5,36)24-9-14-30(37)19-15-21(31)20-16-22(32)23(33)17-27(20,3)18(19)8-13-28(24,30)4/h15,18,20,22-25,32-37H,6-14,16-17H2,1-5H3/t18-,20-,22+,23-,24-,25-,26+,27+,28+,29+,30+/m0/s1.

What are the key properties of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 522.72 g/mol, XLogP of 3.02, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 14442974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).