(2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C33H54O12 — CID 50990418

About (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 50990418) has the molecular formula C33H54O12 and a molecular weight of 642.78 g/mol. Its IUPAC name is (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 50990418
• Molecular Formula: C33H54O12
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.36
• IUPAC Name: (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
• SMILES: CC(C)CC[C@@H](O)[C@](C)(O)C1CCC2(O)C3=CC(=O)[C@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H54O12/c1-16(2)6-7-23(36)31(5,41)22-9-11-32(42)18-12-24(37)33(43)14-20(44-28-27(40)26(39)25(38)21(15-34)45-28)19(35)13-30(33,4)17(18)8-10-29(22,32)3/h12,16-17,19-23,25-28,34-36,38-43H,6-11,13-15H2,1-5H3/t17-,19-,20+,21+,22?,23+,25+,26-,27+,28+,29+,30+,31+,32?,33+/m0/s1
• InChIKey: STDCFRKFHAKYAH-IKNASYBTSA-N
• XLogP: -0.32
• TPSA: 217.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

The IUPAC name of (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 50990418) is (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

The canonical SMILES for (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is CC(C)CC[C@@H](O)[C@](C)(O)C1CCC2(O)C3=CC(=O)[C@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

The InChIKey is STDCFRKFHAKYAH-IKNASYBTSA-N. The full InChI is InChI=1S/C33H54O12/c1-16(2)6-7-23(36)31(5,41)22-9-11-32(42)18-12-24(37)33(43)14-20(44-28-27(40)26(39)25(38)21(15-34)45-28)19(35)13-30(33,4)17(18)8-10-29(22,32)3/h12,16-17,19-23,25-28,34-36,38-43H,6-11,13-15H2,1-5H3/t17-,19-,20+,21+,22?,23+,25+,26-,27+,28+,29+,30+,31+,32?,33+/m0/s1.

What are the key properties of (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

(2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 642.78 g/mol, XLogP of -0.32, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S,9R,10R,13R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,5,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 50990418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).