(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid

C27H44O3 — CID 99566123

IUPAC(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid
SMILESCC(C)CCC[C@H](C(=O)O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1
InChIInChI=1S/C27H44O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h12,17,19-24,28H,5-11,13-16H2,1-4H3,(H,29,30)/t19-,20-,21-,22-,23-,24-,26-,27-/m0/s1
InChIKeyLDPPQIQFKNQQLH-WOUSRVCJSA-N
MW416.65 g/mol
LogP6.45
Rot. Bonds6

About (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid

(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid (PubChem CID 99566123) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid
PubChem CID99566123
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid
SMILESCC(C)CCC[C@H](C(=O)O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1
InChIInChI=1S/C27H44O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h12,17,19-24,28H,5-11,13-16H2,1-4H3,(H,29,30)/t19-,20-,21-,22-,23-,24-,26-,27-/m0/s1
InChIKeyLDPPQIQFKNQQLH-WOUSRVCJSA-N
XLogP6.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid with MolForge

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Related Compounds

(2R)-2-[(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoate
CID 11867625
(2S)-2-[(5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylhept-3-enoate
CID 11888159
2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868735
(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 163149869
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
CID 162942796
[(8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 68990111
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(nitromethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 70402323
tert-butyl-[[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10529413
N,N-diethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 573444
(5S,8R,9S,10S,13R,14S,17R)-N,N-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 22215876
(8R,9S,10S,13S,14S,17S)-3-cyclopenta-1,3-dien-1-yl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101097021
(5R,8R,9S,10S,13R,14S,17R)-3-(3,3-dimethylbut-1-ynyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99566064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid?
The IUPAC name of (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid (CID 99566123) is (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid.
What is the SMILES notation for (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid?
The canonical SMILES for (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid is CC(C)CCC[C@H](C(=O)O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1.
What is the InChIKey of (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid?
The InChIKey is LDPPQIQFKNQQLH-WOUSRVCJSA-N. The full InChI is InChI=1S/C27H44O3/c1-17(2)6-5-7-20(25(29)30)18-12-14-26(3)19(16-18)8-9-21-22-10-11-24(28)27(22,4)15-13-23(21)26/h12,17,19-24,28H,5-11,13-16H2,1-4H3,(H,29,30)/t19-,20-,21-,22-,23-,24-,26-,27-/m0/s1.
What are the key properties of (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid?
(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid has a molecular weight of 416.65 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid is sourced from PubChem (CID 99566123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).