(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile

C32H42N4O2 — CID 164588277

IUPAC(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
SMILESC[C@@H]1[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(n2ccnn2)CC[C@H]1C
InChIInChI=1S/C32H42N4O2/c1-19-8-11-32(36-15-14-34-35-36)13-12-31(7)26(25(32)20(19)2)22(37)16-24-29(5)17-21(18-33)27(38)28(3,4)23(29)9-10-30(24,31)6/h14-17,19-20,23,25-26H,8-13H2,1-7H3/t19-,20+,23+,25+,26-,29+,30-,31-,32+/m1/s1
InChIKeyYZKCCLJBLHZCOJ-WTCKNPPESA-N
MW514.71 g/mol
LogP6.06
Rot. Bonds1

About (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile

(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile (PubChem CID 164588277) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
PubChem CID164588277
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
SMILESC[C@@H]1[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(n2ccnn2)CC[C@H]1C
InChIInChI=1S/C32H42N4O2/c1-19-8-11-32(36-15-14-34-35-36)13-12-31(7)26(25(32)20(19)2)22(37)16-24-29(5)17-21(18-33)27(38)28(3,4)23(29)9-10-30(24,31)6/h14-17,19-20,23,25-26H,8-13H2,1-7H3/t19-,20+,23+,25+,26-,29+,30-,31-,32+/m1/s1
InChIKeyYZKCCLJBLHZCOJ-WTCKNPPESA-N
XLogP6.06
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
CID 164588216
[(Z)-1-aminoethylideneamino] (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 164588358
(1-aminoethylideneamino) (1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 172826067
(4aR,6aS,6bR,8aS,11S,12aS,14bS)-11-amino-4,4,6a,6b,8a,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 146506119
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-hydroxy-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950425
(6aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[5-(trifluoromethyl)pyrazol-1-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 156517266
N-[(4aS,6aR,6bS,12aS,14aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]cyclopropanecarboxamide
CID 156517277
(4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 10053415
(4aS,6aR,6aR,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 124846415
(2S,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid
CID 86712388
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile (CID 164588277) is (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile is C[C@@H]1[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(n2ccnn2)CC[C@H]1C.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The InChIKey is YZKCCLJBLHZCOJ-WTCKNPPESA-N. The full InChI is InChI=1S/C32H42N4O2/c1-19-8-11-32(36-15-14-34-35-36)13-12-31(7)26(25(32)20(19)2)22(37)16-24-29(5)17-21(18-33)27(38)28(3,4)23(29)9-10-30(24,31)6/h14-17,19-20,23,25-26H,8-13H2,1-7H3/t19-,20+,23+,25+,26-,29+,30-,31-,32+/m1/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile has a molecular weight of 514.71 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile is sourced from PubChem (CID 164588277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).