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

C30H48O7 — CID 162971721

IUPAC(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESC[C@H](CO)CC[C@H]1OC(C)(C)O[C@]1(C)[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
InChIInChI=1S/C30H48O7/c1-17(16-31)7-8-25-29(6,37-26(2,3)36-25)24-10-12-30(35)19-13-21(32)20-14-22(33)23(34)15-27(20,4)18(19)9-11-28(24,30)5/h13,17-18,20,22-25,31,33-35H,7-12,14-16H2,1-6H3/t17-,18-,20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1
InChIKeySFPZTLYGGVFTEJ-YFNSLGLLSA-N
MW520.71 g/mol
LogP3.51
Rot. Bonds5

About (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 162971721) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID162971721
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESC[C@H](CO)CC[C@H]1OC(C)(C)O[C@]1(C)[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
InChIInChI=1S/C30H48O7/c1-17(16-31)7-8-25-29(6,37-26(2,3)36-25)24-10-12-30(35)19-13-21(32)20-14-22(33)23(34)15-27(20,4)18(19)9-11-28(24,30)5/h13,17-18,20,22-25,31,33-35H,7-12,14-16H2,1-6H3/t17-,18-,20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1
InChIKeySFPZTLYGGVFTEJ-YFNSLGLLSA-N
XLogP3.51
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 162971721) is (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is C[C@H](CO)CC[C@H]1OC(C)(C)O[C@]1(C)[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-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is SFPZTLYGGVFTEJ-YFNSLGLLSA-N. The full InChI is InChI=1S/C30H48O7/c1-17(16-31)7-8-25-29(6,37-26(2,3)36-25)24-10-12-30(35)19-13-21(32)20-14-22(33)23(34)15-27(20,4)18(19)9-11-28(24,30)5/h13,17-18,20,22-25,31,33-35H,7-12,14-16H2,1-6H3/t17-,18-,20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1.
What are the key properties of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 520.71 g/mol, XLogP of 3.51, 5 rotatable bonds, 4 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-17-[(4R,5R)-5-[(3S)-4-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162971721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).