(4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C31H50O5 — CID 130433230

IUPAC(4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCCC1C(=O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC3CCOCC3)CC12
InChIInChI=1S/C31H50O5/c1-5-22-26-18-21(36-20-12-16-35-17-13-20)10-14-31(26,4)25-11-15-30(3)23(19(2)6-9-27(32)33)7-8-24(30)28(25)29(22)34/h19-26,28H,5-18H2,1-4H3,(H,32,33)/t19-,21-,22?,23-,24+,25+,26?,28+,30-,31-/m1/s1
InChIKeyNDIUPYKCJOEABV-ZJVYMBMBSA-N
MW502.74 g/mol
LogP6.53
Rot. Bonds7

About (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 130433230) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID130433230
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name(4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCCC1C(=O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC3CCOCC3)CC12
InChIInChI=1S/C31H50O5/c1-5-22-26-18-21(36-20-12-16-35-17-13-20)10-14-31(26,4)25-11-15-30(3)23(19(2)6-9-27(32)33)7-8-24(30)28(25)29(22)34/h19-26,28H,5-18H2,1-4H3,(H,32,33)/t19-,21-,22?,23-,24+,25+,26?,28+,30-,31-/m1/s1
InChIKeyNDIUPYKCJOEABV-ZJVYMBMBSA-N
XLogP6.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-phenylmethoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 141497891
methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316557
ethyl (4R)-4-[(3R,10S,13R)-3-acetyloxy-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 139366122
(3R)-3-[(3R,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 129125280
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 146651703
ethyl (4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 131999468
(4R)-4-[(3R,5S,6R,8S,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,8R,10S,13R,17R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 158606117
sodium (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141476543
(4R)-4-[(3R,5S,6R,8S,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,8R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,8R,10S,13R,17R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 158320065
(3R)-3-[(3R,6R,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 163478405

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 130433230) is (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is CCC1C(=O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC3CCOCC3)CC12.
What is the InChIKey of (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is NDIUPYKCJOEABV-ZJVYMBMBSA-N. The full InChI is InChI=1S/C31H50O5/c1-5-22-26-18-21(36-20-12-16-35-17-13-20)10-14-31(26,4)25-11-15-30(3)23(19(2)6-9-27(32)33)7-8-24(30)28(25)29(22)34/h19-26,28H,5-18H2,1-4H3,(H,32,33)/t19-,21-,22?,23-,24+,25+,26?,28+,30-,31-/m1/s1.
What are the key properties of (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 502.74 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 130433230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).