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

C35H52O8 — CID 56638906

IUPAC4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@H]([C@H](CCC1CC1)OC(=O)CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H52O8/c1-21(29(11-6-22-4-5-22)43-33(41)15-13-31(38)39)26-9-10-27-25-8-7-23-20-24(42-32(40)14-12-30(36)37)16-18-34(23,2)28(25)17-19-35(26,27)3/h7,21-22,24-29H,4-6,8-20H2,1-3H3,(H,36,37)(H,38,39)/t21-,24-,25-,26+,27-,28-,29-,34-,35+/m0/s1
InChIKeyJWFADROUUYSFMQ-NQRWGNMISA-N
MW600.79 g/mol
LogP6.94
Rot. Bonds13

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

4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 56638906) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID56638906
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Name4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@H]([C@H](CCC1CC1)OC(=O)CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H52O8/c1-21(29(11-6-22-4-5-22)43-33(41)15-13-31(38)39)26-9-10-27-25-8-7-23-20-24(42-32(40)14-12-30(36)37)16-18-34(23,2)28(25)17-19-35(26,27)3/h7,21-22,24-29H,4-6,8-20H2,1-3H3,(H,36,37)(H,38,39)/t21-,24-,25-,26+,27-,28-,29-,34-,35+/m0/s1
InChIKeyJWFADROUUYSFMQ-NQRWGNMISA-N
XLogP6.94
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 59351091
[3-carboxy-1-[(2S)-2-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl]oxypropylidene]oxidanium
CID 143652833
4-[[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154929912
4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 57163942
(4R)-4-[(3S,8R,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124900875
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
7-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 101255837
1-O-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid
CID 69261904
10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid
CID 44556033
4-[[(3S,8S,10R,13R,14R,17R)-17-[(2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 145088181

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 56638906) is 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is C[C@H]([C@H](CCC1CC1)OC(=O)CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is JWFADROUUYSFMQ-NQRWGNMISA-N. The full InChI is InChI=1S/C35H52O8/c1-21(29(11-6-22-4-5-22)43-33(41)15-13-31(38)39)26-9-10-27-25-8-7-23-20-24(42-32(40)14-12-30(36)37)16-18-34(23,2)28(25)17-19-35(26,27)3/h7,21-22,24-29H,4-6,8-20H2,1-3H3,(H,36,37)(H,38,39)/t21-,24-,25-,26+,27-,28-,29-,34-,35+/m0/s1.
What are the key properties of 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 600.79 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-(3-carboxypropanoyloxy)-5-cyclopropylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 56638906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).