(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

C31H40N2O2 — CID 70171176

IUPAC(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
SMILESCC1(C)CC[C@]2(C#N)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C31H40N2O2/c1-26(2)10-12-31(18-33)13-11-30(7)24(20(31)16-26)21(34)14-23-28(5)15-19(17-32)25(35)27(3,4)22(28)8-9-29(23,30)6/h14-15,20,22,24H,8-13,16H2,1-7H3/t20?,22?,24?,28-,29+,30+,31+/m0/s1
InChIKeyVKTPMWHWKXESHY-DAYJAIGYSA-N
MW472.67 g/mol
LogP6.73
Rot. Bonds

About (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

(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 (PubChem CID 70171176) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70171176
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name(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
SMILESCC1(C)CC[C@]2(C#N)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C31H40N2O2/c1-26(2)10-12-31(18-33)13-11-30(7)24(20(31)16-26)21(34)14-23-28(5)15-19(17-32)25(35)27(3,4)22(28)8-9-29(23,30)6/h14-15,20,22,24H,8-13,16H2,1-7H3/t20?,22?,24?,28-,29+,30+,31+/m0/s1
InChIKeyVKTPMWHWKXESHY-DAYJAIGYSA-N
XLogP6.73
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(C#N)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (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?
The InChIKey is VKTPMWHWKXESHY-DAYJAIGYSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-26(2)10-12-31(18-33)13-11-30(7)24(20(31)16-26)21(34)14-23-28(5)15-19(17-32)25(35)27(3,4)22(28)8-9-29(23,30)6/h14-15,20,22,24H,8-13,16H2,1-7H3/t20?,22?,24?,28-,29+,30+,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.67 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70171176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).