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

C33H46N2O3 — CID 46227927

IUPAC(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H46N2O3/c1-20(2)21-10-13-33(28(38)35-17-16-34-19-35)15-14-31(6)22(26(21)33)8-9-25-30(5)18-23(36)27(37)29(3,4)24(30)11-12-32(25,31)7/h16-19,21-22,24-26,36H,1,8-15H2,2-7H3/t21-,22+,24-,25+,26+,30-,31+,32+,33-/m0/s1
InChIKeyDQQXMMMVCOISJN-BFDLOSFQSA-N
MW518.74 g/mol
LogP7.41
Rot. Bonds2

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

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one (PubChem CID 46227927) has the molecular formula C33H46N2O3 and a molecular weight of 518.74 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID46227927
Molecular FormulaC33H46N2O3
Molecular Weight518.74 g/mol
Exact Mass518.35
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H46N2O3/c1-20(2)21-10-13-33(28(38)35-17-16-34-19-35)15-14-31(6)22(26(21)33)8-9-25-30(5)18-23(36)27(37)29(3,4)24(30)11-12-32(25,31)7/h16-19,21-22,24-26,36H,1,8-15H2,2-7H3/t21-,22+,24-,25+,26+,30-,31+,32+,33-/m0/s1
InChIKeyDQQXMMMVCOISJN-BFDLOSFQSA-N
XLogP7.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 57.41
H-Bond Donors ≤ 51
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,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-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,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one (CID 46227927) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one is C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=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,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?
The InChIKey is DQQXMMMVCOISJN-BFDLOSFQSA-N. The full InChI is InChI=1S/C33H46N2O3/c1-20(2)21-10-13-33(28(38)35-17-16-34-19-35)15-14-31(6)22(26(21)33)8-9-25-30(5)18-23(36)27(37)29(3,4)24(30)11-12-32(25,31)7/h16-19,21-22,24-26,36H,1,8-15H2,2-7H3/t21-,22+,24-,25+,26+,30-,31+,32+,33-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one has a molecular weight of 518.74 g/mol, XLogP of 7.41, 2 rotatable bonds, 1 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,13bR)-10-hydroxy-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one is sourced from PubChem (CID 46227927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).