(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

C35H52N2O3 — CID 46906222

IUPAC(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
SMILESC=C(COC)[C@@H]1CC[C@]2(C(=O)n3ccnc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C35H52N2O3/c1-22(21-40-8)24-11-16-35(30(39)37-20-19-36-23(37)2)18-17-33(6)25(29(24)35)9-10-27-32(5)14-13-28(38)31(3,4)26(32)12-15-34(27,33)7/h19-20,24-27,29H,1,9-18,21H2,2-8H3/t24-,25+,26-,27+,29+,32-,33+,34+,35-/m0/s1
InChIKeyILVCNWXTECPTHP-KAZOPDRKSA-N
MW548.81 g/mol
LogP7.68
Rot. Bonds4

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one (PubChem CID 46906222) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID46906222
Molecular FormulaC35H52N2O3
Molecular Weight548.81 g/mol
Exact Mass548.40
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
SMILESC=C(COC)[C@@H]1CC[C@]2(C(=O)n3ccnc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C35H52N2O3/c1-22(21-40-8)24-11-16-35(30(39)37-20-19-36-23(37)2)18-17-33(6)25(29(24)35)9-10-27-32(5)14-13-28(38)31(3,4)26(32)12-15-34(27,33)7/h19-20,24-27,29H,1,9-18,21H2,2-8H3/t24-,25+,26-,27+,29+,32-,33+,34+,35-/m0/s1
InChIKeyILVCNWXTECPTHP-KAZOPDRKSA-N
XLogP7.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one (CID 46906222) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one is C=C(COC)[C@@H]1CC[C@]2(C(=O)n3ccnc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one?
The InChIKey is ILVCNWXTECPTHP-KAZOPDRKSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-22(21-40-8)24-11-16-35(30(39)37-20-19-36-23(37)2)18-17-33(6)25(29(24)35)9-10-27-32(5)14-13-28(38)31(3,4)26(32)12-15-34(27,33)7/h19-20,24-27,29H,1,9-18,21H2,2-8H3/t24-,25+,26-,27+,29+,32-,33+,34+,35-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one?
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one has a molecular weight of 548.81 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one is sourced from PubChem (CID 46906222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).