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

C31H50O5 — CID 141476066

IUPAC(4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
SMILESCC[C@@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC(O)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C3CCCCO3)C[C@@H]12
InChIInChI=1S/C31H50O5/c1-5-20-24-17-19(26-8-6-7-15-36-26)11-13-31(24,4)23-12-14-30(3)21(18(2)16-25(32)29(34)35)9-10-22(30)27(23)28(20)33/h18-27,32H,5-17H2,1-4H3,(H,34,35)/t18-,19-,20+,21-,22+,23+,24+,25?,26?,27+,30-,31-/m1/s1
InChIKeyJFUVOPYHRXQJAD-JROVGMJASA-N
MW502.74 g/mol
LogP6.12
Rot. Bonds6

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

(4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid (PubChem CID 141476066) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
PubChem CID141476066
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name(4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
SMILESCC[C@@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC(O)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C3CCCCO3)C[C@@H]12
InChIInChI=1S/C31H50O5/c1-5-20-24-17-19(26-8-6-7-15-36-26)11-13-31(24,4)23-12-14-30(3)21(18(2)16-25(32)29(34)35)9-10-22(30)27(23)28(20)33/h18-27,32H,5-17H2,1-4H3,(H,34,35)/t18-,19-,20+,21-,22+,23+,24+,25?,26?,27+,30-,31-/m1/s1
InChIKeyJFUVOPYHRXQJAD-JROVGMJASA-N
XLogP6.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(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
(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
2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-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]-2-methylpentanoyl]amino]acetic acid
CID 90297869
(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
(6R,9S)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 142366145
(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
(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
(3R,5S,6R,10S,13R,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-iodobutan-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 118439709
3-(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)butanenitrile
CID 123792502
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
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid?
The IUPAC name of (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid (CID 141476066) is (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid is CC[C@@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC(O)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C3CCCCO3)C[C@@H]12.
What is the InChIKey of (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid?
The InChIKey is JFUVOPYHRXQJAD-JROVGMJASA-N. The full InChI is InChI=1S/C31H50O5/c1-5-20-24-17-19(26-8-6-7-15-36-26)11-13-31(24,4)23-12-14-30(3)21(18(2)16-25(32)29(34)35)9-10-22(30)27(23)28(20)33/h18-27,32H,5-17H2,1-4H3,(H,34,35)/t18-,19-,20+,21-,22+,23+,24+,25?,26?,27+,30-,31-/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid?
(4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid has a molecular weight of 502.74 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-2-yl)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid is sourced from PubChem (CID 141476066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).