6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C34H40N2O4 — CID 71733623

IUPAC6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@]12CC[C@H](OC(=O)C3CC=CCC3C(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C34H40N2O4/c1-33-17-15-22(40-32(39)24-8-4-3-7-23(24)31(37)38)19-21(33)11-12-25-26-13-14-30(34(26,2)18-16-27(25)33)36-20-35-28-9-5-6-10-29(28)36/h3-6,9-11,14,20,22-27H,7-8,12-13,15-19H2,1-2H3,(H,37,38)/t22-,23?,24?,25-,26-,27-,33-,34-/m0/s1
InChIKeyJHTFVLNGWJTJBI-NYIXPVKMSA-N
MW540.70 g/mol
LogP7.03
Rot. Bonds4

About 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid

6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 71733623) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID71733623
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@]12CC[C@H](OC(=O)C3CC=CCC3C(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C34H40N2O4/c1-33-17-15-22(40-32(39)24-8-4-3-7-23(24)31(37)38)19-21(33)11-12-25-26-13-14-30(34(26,2)18-16-27(25)33)36-20-35-28-9-5-6-10-29(28)36/h3-6,9-11,14,20,22-27H,7-8,12-13,15-19H2,1-2H3,(H,37,38)/t22-,23?,24?,25-,26-,27-,33-,34-/m0/s1
InChIKeyJHTFVLNGWJTJBI-NYIXPVKMSA-N
XLogP7.03
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 71733623) is 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid is C[C@]12CC[C@H](OC(=O)C3CC=CCC3C(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JHTFVLNGWJTJBI-NYIXPVKMSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-33-17-15-22(40-32(39)24-8-4-3-7-23(24)31(37)38)19-21(33)11-12-25-26-13-14-30(34(26,2)18-16-27(25)33)36-20-35-28-9-5-6-10-29(28)36/h3-6,9-11,14,20,22-27H,7-8,12-13,15-19H2,1-2H3,(H,37,38)/t22-,23?,24?,25-,26-,27-,33-,34-/m0/s1.
What are the key properties of 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 540.70 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 71733623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).