(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile

C31H42N2O — CID 67288224

IUPAC(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile
SMILESC=C(C)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CCC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C31H42N2O/c1-19(2)21-10-13-31(18-33)15-14-29(6)22(25(21)31)8-9-24-28(5)16-20(17-32)26(34)27(3,4)23(28)11-12-30(24,29)7/h16,21-25H,1,8-15H2,2-7H3/t21-,22+,23-,24?,25+,28-,29+,30+,31+/m0/s1
InChIKeyFZDFPMNBMUWSJI-QZBPNKIISA-N
MW458.69 g/mol
LogP7.41
Rot. Bonds1

About (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile

(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile (PubChem CID 67288224) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile
PubChem CID67288224
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile
SMILESC=C(C)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CCC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C31H42N2O/c1-19(2)21-10-13-31(18-33)15-14-29(6)22(25(21)31)8-9-24-28(5)16-20(17-32)26(34)27(3,4)23(28)11-12-30(24,29)7/h16,21-25H,1,8-15H2,2-7H3/t21-,22+,23-,24?,25+,28-,29+,30+,31+/m0/s1
InChIKeyFZDFPMNBMUWSJI-QZBPNKIISA-N
XLogP7.41
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-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-3a-carboxamide
CID 89064812
8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
CID 91062181
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CID 162534240
(1R,3aS,5aR,5bR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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-carbaldehyde
CID 89326194
(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
CID 172938607
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-amino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonitrile
CID 89056583
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-10-isocyano-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 58984475
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CID 155809011
(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-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 154790394
(3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-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 146159443
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile
CID 164888974
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-isocyano-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-3a-carboxylate
CID 87527450

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile (CID 67288224) is (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile is C=C(C)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CCC4[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,13aR,13bR)-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-3a,10-dicarbonitrile?
The InChIKey is FZDFPMNBMUWSJI-QZBPNKIISA-N. The full InChI is InChI=1S/C31H42N2O/c1-19(2)21-10-13-31(18-33)15-14-29(6)22(25(21)31)8-9-24-28(5)16-20(17-32)26(34)27(3,4)23(28)11-12-30(24,29)7/h16,21-25H,1,8-15H2,2-7H3/t21-,22+,23-,24?,25+,28-,29+,30+,31+/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile?
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile has a molecular weight of 458.69 g/mol, XLogP of 7.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-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-3a,10-dicarbonitrile is sourced from PubChem (CID 67288224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).