(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H36O4 — CID 5284136

IUPAC(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC(=O)[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3
InChIInChI=1S/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,19-,22-,23+,24-/m1/s1
InChIKeyGJBRYWUZMHQTMU-CQOUQDOHSA-N
MW388.55 g/mol
LogP4.75
Rot. Bonds4

About (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 5284136) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID5284136
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC(=O)[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3
InChIInChI=1S/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,19-,22-,23+,24-/m1/s1
InChIKeyGJBRYWUZMHQTMU-CQOUQDOHSA-N
XLogP4.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158673
(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
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
10,13-dimethyl-17-(4-propan-2-ylsulfanylbutan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71591013
(1R,6aS,8S,10aS,12aR)-8-hydroxy-10a,12a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,5,6,6a,7,8,9,10,11,12-decahydro-1H-naphtho[1,2-h]quinolin-3-one
CID 162913237
(4R)-4-[(3S,5S,8R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(5S,8R,10S,13R,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 160947710
(3S,5S,10S,13R,14R,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45269391
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 73228406
(4R)-4-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 18652176

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 5284136) is (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3.
What is the InChIKey of (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is GJBRYWUZMHQTMU-CQOUQDOHSA-N. The full InChI is InChI=1S/C24H36O4/c1-14(4-7-21(27)28)19-13-20(26)22-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-16,19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,19-,22-,23+,24-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 388.55 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 5284136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).