(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

C51H82O7 — CID 158606117

IUPAC(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
SMILESCC[C@H]1C(=O)[C@H]2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.C[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3C(=O)C[C@@H]2C1
InChIInChI=1S/C26H42O4.C25H40O3/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30;1-15-9-11-24(3)17(13-15)14-21(26)23-19-7-6-18(16(2)5-8-22(27)28)25(19,4)12-10-20(23)24/h15-21,23,27H,5-14H2,1-4H3,(H,28,29);15-20,23H,5-14H2,1-4H3,(H,27,28)/t15-,16-,17-,18-,19?,20?,21+,23+,25-,26-;15-,16-,17+,18-,19?,20?,23+,24+,25-/m11/s1
InChIKeyHWGAVZQZFVTUKH-RNGCVPFFSA-N
MW807.21 g/mol
LogP11.28
Rot. Bonds9

About (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

(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 (PubChem CID 158606117) has the molecular formula C51H82O7 and a molecular weight of 807.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158606117
Molecular FormulaC51H82O7
Molecular Weight807.21 g/mol
Exact Mass806.61
IUPAC Name(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
SMILESCC[C@H]1C(=O)[C@H]2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.C[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3C(=O)C[C@@H]2C1
InChIInChI=1S/C26H42O4.C25H40O3/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30;1-15-9-11-24(3)17(13-15)14-21(26)23-19-7-6-18(16(2)5-8-22(27)28)25(19,4)12-10-20(23)24/h15-21,23,27H,5-14H2,1-4H3,(H,28,29);15-20,23H,5-14H2,1-4H3,(H,27,28)/t15-,16-,17-,18-,19?,20?,21+,23+,25-,26-;15-,16-,17+,18-,19?,20?,23+,24+,25-/m11/s1
InChIKeyHWGAVZQZFVTUKH-RNGCVPFFSA-N
XLogP11.28
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.21
LogP ≤ 511.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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;(3R,5S,8R,10S,13R,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 157075045
(4R)-4-[(3R,5S,8R,14S,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
CID 70811291
4-[(10S,13R)-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
CID 154790155
4-[(5S,8R,14S,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
CID 130235978
(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
(4R)-4-[(3R,5S,10S,13R)-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;(3R,5S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one;molecular iodine;hydroiodide
CID 160737652
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
(5R)-5-[(3R,5S,8R,9S,10S,13R,14S,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]hexanoic acid
CID 15739300
(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
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
(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 156896884

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1C(=O)[C@H]2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.C[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3C(=O)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is HWGAVZQZFVTUKH-RNGCVPFFSA-N. The full InChI is InChI=1S/C26H42O4.C25H40O3/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30;1-15-9-11-24(3)17(13-15)14-21(26)23-19-7-6-18(16(2)5-8-22(27)28)25(19,4)12-10-20(23)24/h15-21,23,27H,5-14H2,1-4H3,(H,28,29);15-20,23H,5-14H2,1-4H3,(H,27,28)/t15-,16-,17-,18-,19?,20?,21+,23+,25-,26-;15-,16-,17+,18-,19?,20?,23+,24+,25-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 807.21 g/mol, XLogP of 11.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158606117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).