(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

C35H48N2O5 — CID 46871706

IUPAC(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)C=C(OC(=O)n6ccnc6C)C(=O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C35H48N2O5/c1-20(2)22-11-14-35(29(39)40)16-15-33(7)23(27(22)35)9-10-26-32(6)19-24(42-30(41)37-18-17-36-21(37)3)28(38)31(4,5)25(32)12-13-34(26,33)8/h17-19,22-23,25-27H,1,9-16H2,2-8H3,(H,39,40)/t22?,23?,25?,26?,27?,32-,33+,34+,35-/m0/s1
InChIKeyRMJBSCQDTVNEAI-VHTBPFBMSA-N
MW576.78 g/mol
LogP7.59
Rot. Bonds3

About (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 46871706) has the molecular formula C35H48N2O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID46871706
Molecular FormulaC35H48N2O5
Molecular Weight576.78 g/mol
Exact Mass576.36
IUPAC Name(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)C=C(OC(=O)n6ccnc6C)C(=O)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C35H48N2O5/c1-20(2)22-11-14-35(29(39)40)16-15-33(7)23(27(22)35)9-10-26-32(6)19-24(42-30(41)37-18-17-36-21(37)3)28(38)31(4,5)25(32)12-13-34(26,33)8/h17-19,22-23,25-27H,1,9-16H2,2-8H3,(H,39,40)/t22?,23?,25?,26?,27?,32-,33+,34+,35-/m0/s1
InChIKeyRMJBSCQDTVNEAI-VHTBPFBMSA-N
XLogP7.59
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (CID 46871706) is (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)C=C(OC(=O)n6ccnc6C)C(=O)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is RMJBSCQDTVNEAI-VHTBPFBMSA-N. The full InChI is InChI=1S/C35H48N2O5/c1-20(2)22-11-14-35(29(39)40)16-15-33(7)23(27(22)35)9-10-26-32(6)19-24(42-30(41)37-18-17-36-21(37)3)28(38)31(4,5)25(32)12-13-34(26,33)8/h17-19,22-23,25-27H,1,9-16H2,2-8H3,(H,39,40)/t22?,23?,25?,26?,27?,32-,33+,34+,35-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 576.78 g/mol, XLogP of 7.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-10-(2-methylimidazole-1-carbonyl)oxy-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 46871706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).