5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid

C24H32O3 — CID 67689189

IUPAC5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
SMILESC=C1C[C@H](O)[C@@]2(C)CCC3c4ccc(CCCCC(=O)O)cc4CCC3[C@H]12
InChIInChI=1S/C24H32O3/c1-15-13-21(25)24(2)12-11-19-18-9-7-16(5-3-4-6-22(26)27)14-17(18)8-10-20(19)23(15)24/h7,9,14,19-21,23,25H,1,3-6,8,10-13H2,2H3,(H,26,27)/t19?,20?,21-,23-,24+/m0/s1
InChIKeyIISKSZCGZMGDMS-UAZQFCIXSA-N
MW368.52 g/mol
LogP4.87
Rot. Bonds5

About 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid

5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid (PubChem CID 67689189) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
PubChem CID67689189
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
SMILESC=C1C[C@H](O)[C@@]2(C)CCC3c4ccc(CCCCC(=O)O)cc4CCC3[C@H]12
InChIInChI=1S/C24H32O3/c1-15-13-21(25)24(2)12-11-19-18-9-7-16(5-3-4-6-22(26)27)14-17(18)8-10-20(19)23(15)24/h7,9,14,19-21,23,25H,1,3-6,8,10-13H2,2H3,(H,26,27)/t19?,20?,21-,23-,24+/m0/s1
InChIKeyIISKSZCGZMGDMS-UAZQFCIXSA-N
XLogP4.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid with MolForge

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Related Compounds

[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
CID 20589389
(8R,9S,13S,14S)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 123235111
2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 140980442
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
3-[[(13S,16R,17S)-17-hydroxy-3-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 70811481
4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
CID 53463554
4-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]butanoic acid
CID 122035992
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione
CID 154289934
4-(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 78171628
3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 70811448

Frequently Asked Questions

What is the IUPAC name of 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid?
The IUPAC name of 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid (CID 67689189) is 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid.
What is the SMILES notation for 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid?
The canonical SMILES for 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid is C=C1C[C@H](O)[C@@]2(C)CCC3c4ccc(CCCCC(=O)O)cc4CCC3[C@H]12.
What is the InChIKey of 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid?
The InChIKey is IISKSZCGZMGDMS-UAZQFCIXSA-N. The full InChI is InChI=1S/C24H32O3/c1-15-13-21(25)24(2)12-11-19-18-9-7-16(5-3-4-6-22(26)27)14-17(18)8-10-20(19)23(15)24/h7,9,14,19-21,23,25H,1,3-6,8,10-13H2,2H3,(H,26,27)/t19?,20?,21-,23-,24+/m0/s1.
What are the key properties of 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid?
5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid has a molecular weight of 368.52 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(13S,14R,17S)-17-hydroxy-13-methyl-15-methylidene-7,8,9,11,12,14,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]pentanoic acid is sourced from PubChem (CID 67689189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).