(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

C30H42N2O2 — CID 146506119

About (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

(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 (PubChem CID 146506119) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 146506119
• Molecular Formula: C30H42N2O2
• Molecular Weight: 462.68 g/mol
• Exact Mass: 462.32
• IUPAC Name: (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
• SMILES: CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4[C@@H]5C[C@@](C)(N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H42N2O2/c1-25(2)21-8-9-29(6)22(28(21,5)15-18(17-31)24(25)34)14-20(33)23-19-16-27(4,32)12-10-26(19,3)11-13-30(23,29)7/h14-15,19,21,23H,8-13,16,32H2,1-7H3/t19-,21-,23?,26+,27-,28-,29+,30+/m0/s1
• InChIKey: DDMQVOUBLOMZGR-SNTBGRBRSA-N
• XLogP: 5.92
• TPSA: 83.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4[C@@H]5C[C@@](C)(N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (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?

The InChIKey is DDMQVOUBLOMZGR-SNTBGRBRSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-25(2)21-8-9-29(6)22(28(21,5)15-18(17-31)24(25)34)14-20(33)23-19-16-27(4,32)12-10-26(19,3)11-13-30(23,29)7/h14-15,19,21,23H,8-13,16,32H2,1-7H3/t19-,21-,23?,26+,27-,28-,29+,30+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 462.68 g/mol, XLogP of 5.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 146506119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).