(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile

C34H45N3O2 — CID 16721061

IUPAC(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C34H45N3O2/c1-21(2)23-10-13-34(29(39)37-17-16-36-20-37)15-14-32(6)24(27(23)34)8-9-26-31(5)18-22(19-35)28(38)30(3,4)25(31)11-12-33(26,32)7/h16-18,20,23-27H,1,8-15H2,2-7H3/t23-,24?,25-,26+,27+,31-,32+,33+,34-/m0/s1
InChIKeyJYOMNIOAWOMNMO-BXMPDYBMSA-N
MW527.75 g/mol
LogP7.42
Rot. Bonds2

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile (PubChem CID 16721061) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile
PubChem CID16721061
Molecular FormulaC34H45N3O2
Molecular Weight527.75 g/mol
Exact Mass527.35
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C34H45N3O2/c1-21(2)23-10-13-34(29(39)37-17-16-36-20-37)15-14-32(6)24(27(23)34)8-9-26-31(5)18-22(19-35)28(38)30(3,4)25(31)11-12-33(26,32)7/h16-18,20,23-27H,1,8-15H2,2-7H3/t23-,24?,25-,26+,27+,31-,32+,33+,34-/m0/s1
InChIKeyJYOMNIOAWOMNMO-BXMPDYBMSA-N
XLogP7.42
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 57.42
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,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile (CID 16721061) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile is C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C=C(C#N)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,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile?
The InChIKey is JYOMNIOAWOMNMO-BXMPDYBMSA-N. The full InChI is InChI=1S/C34H45N3O2/c1-21(2)23-10-13-34(29(39)37-17-16-36-20-37)15-14-32(6)24(27(23)34)8-9-26-31(5)18-22(19-35)28(38)30(3,4)25(31)11-12-33(26,32)7/h16-18,20,23-27H,1,8-15H2,2-7H3/t23-,24?,25-,26+,27+,31-,32+,33+,34-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile?
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile has a molecular weight of 527.75 g/mol, XLogP of 7.42, 2 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,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-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-10-carbonitrile is sourced from PubChem (CID 16721061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).