(6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

C38H53NO3 — CID 167108832

About (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

(6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 167108832) has the molecular formula C38H53NO3 and a molecular weight of 571.85 g/mol. Its IUPAC name is (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

• Compound Name: (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
• PubChem CID: 167108832
• Molecular Formula: C38H53NO3
• Molecular Weight: 571.85 g/mol
• Exact Mass: 571.40
• IUPAC Name: (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
• SMILES: CC1(C)CC[C@]2(CCCC3CCC(=O)C3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C38H53NO3/c1-33(2)15-17-38(13-8-9-24-10-11-26(40)19-24)18-16-37(7)31(27(38)22-33)28(41)20-30-35(5)21-25(23-39)32(42)34(3,4)29(35)12-14-36(30,37)6/h20-21,24,27,29,31H,8-19,22H2,1-7H3/t24?,27?,29?,31-,35-,36+,37+,38+/m0/s1
• InChIKey: NHDHUOKUYOJHMG-QLAWCELYSA-N
• XLogP: 8.75
• TPSA: 75.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.85
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

The IUPAC name of (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 167108832) is (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

What is the SMILES notation for (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

The canonical SMILES for (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is CC1(C)CC[C@]2(CCCC3CCC(=O)C3)CC[C@]3(C)[C@H](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 (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

The InChIKey is NHDHUOKUYOJHMG-QLAWCELYSA-N. The full InChI is InChI=1S/C38H53NO3/c1-33(2)15-17-38(13-8-9-24-10-11-26(40)19-24)18-16-37(7)31(27(38)22-33)28(41)20-30-35(5)21-25(23-39)32(42)34(3,4)29(35)12-14-36(30,37)6/h20-21,24,27,29,31H,8-19,22H2,1-7H3/t24?,27?,29?,31-,35-,36+,37+,38+/m0/s1.

What are the key properties of (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

(6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 571.85 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 167108832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).