(2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C30H50O7 — CID 5317804

IUPAC(2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCCC(CC(O)[C@](C)(O)[C@H]1CCC2(O)C3=CC(=O)[C@]4(C)C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)CO
InChIInChI=1S/C30H50O7/c1-7-18(17(2)16-31)12-25(35)29(6,36)23-9-11-30(37)20-13-24(34)28(5)15-22(33)21(32)14-27(28,4)19(20)8-10-26(23,30)3/h13,17-19,21-23,25,31-33,35-37H,7-12,14-16H2,1-6H3/t17?,18?,19?,21-,22+,23-,25?,26+,27+,28-,29+,30?/m0/s1
InChIKeyPEHNFCJEPBMDAR-HMNXJBICSA-N
MW522.72 g/mol
LogP2.74
Rot. Bonds7

About (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 5317804) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID5317804
Molecular FormulaC30H50O7
Molecular Weight522.72 g/mol
Exact Mass522.36
IUPAC Name(2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCCC(CC(O)[C@](C)(O)[C@H]1CCC2(O)C3=CC(=O)[C@]4(C)C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)CO
InChIInChI=1S/C30H50O7/c1-7-18(17(2)16-31)12-25(35)29(6,36)23-9-11-30(37)20-13-24(34)28(5)15-22(33)21(32)14-27(28,4)19(20)8-10-26(23,30)3/h13,17-19,21-23,25,31-33,35-37H,7-12,14-16H2,1-6H3/t17?,18?,19?,21-,22+,23-,25?,26+,27+,28-,29+,30?/m0/s1
InChIKeyPEHNFCJEPBMDAR-HMNXJBICSA-N
XLogP2.74
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,5R,6R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154496963
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R,6S)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163086677
(2R,3S,5S,9R,10R,13R,14S,17R)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 40884439
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 170325735
(2R,3S,5S,9S,10S,13S,14R,17R)-17-[(2S,3S,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154831714
(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 162892686
3,5,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 162892685
(3S,5S,9R,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 162892687
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163029404
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162902952
(2S,3R,5S,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124903812
2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163102284

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 5317804) is (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is CCC(CC(O)[C@](C)(O)[C@H]1CCC2(O)C3=CC(=O)[C@]4(C)C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)CO.
What is the InChIKey of (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is PEHNFCJEPBMDAR-HMNXJBICSA-N. The full InChI is InChI=1S/C30H50O7/c1-7-18(17(2)16-31)12-25(35)29(6,36)23-9-11-30(37)20-13-24(34)28(5)15-22(33)21(32)14-27(28,4)19(20)8-10-26(23,30)3/h13,17-19,21-23,25,31-33,35-37H,7-12,14-16H2,1-6H3/t17?,18?,19?,21-,22+,23-,25?,26+,27+,28-,29+,30?/m0/s1.
What are the key properties of (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 522.72 g/mol, XLogP of 2.74, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 5317804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).