(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

C35H45N3O3 — CID 10053415

IUPAC(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
SMILESCc1nccn1C(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C35H45N3O3/c1-21-37-15-16-38(21)29(41)35-13-11-30(2,3)19-23(35)27-24(39)17-26-32(6)18-22(20-36)28(40)31(4,5)25(32)9-10-33(26,7)34(27,8)12-14-35/h15-18,23,25,27H,9-14,19H2,1-8H3/t23?,25-,27?,32-,33+,34+,35-/m0/s1
InChIKeyRBBYCTUCARICCN-SYNRXBCDSA-N
MW555.76 g/mol
LogP7.05
Rot. Bonds1

About (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

(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 (PubChem CID 10053415) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10053415
Molecular FormulaC35H45N3O3
Molecular Weight555.76 g/mol
Exact Mass555.35
IUPAC Name(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
SMILESCc1nccn1C(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C35H45N3O3/c1-21-37-15-16-38(21)29(41)35-13-11-30(2,3)19-23(35)27-24(39)17-26-32(6)18-22(20-36)28(40)31(4,5)25(32)9-10-33(26,7)34(27,8)12-14-35/h15-18,23,25,27H,9-14,19H2,1-8H3/t23?,25-,27?,32-,33+,34+,35-/m0/s1
InChIKeyRBBYCTUCARICCN-SYNRXBCDSA-N
XLogP7.05
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 142926090
ethyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 74982043
(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
4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-pyridin-3-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 118912678
(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid;(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-N,2,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 160974801
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-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]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-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]propanoic acid
CID 67434522
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-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]acetic acid
CID 67433918
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N'-(cyclopropanecarbonyl)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbohydrazide
CID 156682164
(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
butyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 101159559

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nccn1C(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (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?
The InChIKey is RBBYCTUCARICCN-SYNRXBCDSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-21-37-15-16-38(21)29(41)35-13-11-30(2,3)19-23(35)27-24(39)17-26-32(6)18-22(20-36)28(40)31(4,5)25(32)9-10-33(26,7)34(27,8)12-14-35/h15-18,23,25,27H,9-14,19H2,1-8H3/t23?,25-,27?,32-,33+,34+,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.76 g/mol, XLogP of 7.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10053415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).