(5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C30H48O8 — CID 154790974

About (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 154790974) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 154790974
• Molecular Formula: C30H48O8
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
• SMILES: CC(C)(O)CCC1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)CC(O)C(O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H48O8/c1-24(2,34)11-10-23-28(7,38-25(3,4)37-23)21-9-13-29(35)18-14-22(33)30(36)16-20(32)19(31)15-27(30,6)17(18)8-12-26(21,29)5/h14,17,19-21,23,31-32,34-36H,8-13,15-16H2,1-7H3/t17-,19?,20?,21-,23?,26+,27+,28+,29+,30+/m0/s1
• InChIKey: HZCBCWUIZCCMEB-YJPKOVTJSA-N
• XLogP: 2.77
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

The IUPAC name of (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 154790974) is (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

The canonical SMILES for (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is CC(C)(O)CCC1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)CC(O)C(O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

The InChIKey is HZCBCWUIZCCMEB-YJPKOVTJSA-N. The full InChI is InChI=1S/C30H48O8/c1-24(2,34)11-10-23-28(7,38-25(3,4)37-23)21-9-13-29(35)18-14-22(33)30(36)16-20(32)19(31)15-27(30,6)17(18)8-12-26(21,29)5/h14,17,19-21,23,31-32,34-36H,8-13,15-16H2,1-7H3/t17-,19?,20?,21-,23?,26+,27+,28+,29+,30+/m0/s1.

What are the key properties of (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

(5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 536.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 154790974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).