(4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile

C33H49NO3 — CID 70964050

About (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile

(4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile (PubChem CID 70964050) has the molecular formula C33H49NO3 and a molecular weight of 507.76 g/mol. Its IUPAC name is (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile.

Molecular Properties

• Compound Name: (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
• PubChem CID: 70964050
• Molecular Formula: C33H49NO3
• Molecular Weight: 507.76 g/mol
• Exact Mass: 507.37
• IUPAC Name: (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
• SMILES: CCC(O)[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3C4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CCC3(C)[C@]1(C)CC2
• InChI: InChI=1S/C33H49NO3/c1-9-25(36)33-14-12-28(2,3)18-21(33)26-22(35)16-24-30(6)17-20(19-34)27(37)29(4,5)23(30)10-11-31(24,7)32(26,8)13-15-33/h17,21,23-26,36H,9-16,18H2,1-8H3/t21?,23-,24+,25?,26?,30?,31?,32+,33-/m0/s1
• InChIKey: WBKAOKXVMBTWPO-SSUCVEHXSA-N
• XLogP: 7.06
• TPSA: 78.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.76
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The IUPAC name of (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile (CID 70964050) is (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile.

What is the SMILES notation for (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The canonical SMILES for (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile is CCC(O)[C@]12CCC(C)(C)CC1C1C(=O)C[C@@H]3C4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CCC3(C)[C@]1(C)CC2.

What is the InChIKey of (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The InChIKey is WBKAOKXVMBTWPO-SSUCVEHXSA-N. The full InChI is InChI=1S/C33H49NO3/c1-9-25(36)33-14-12-28(2,3)18-21(33)26-22(35)16-24-30(6)17-20(19-34)27(37)29(4,5)23(30)10-11-31(24,7)32(26,8)13-15-33/h17,21,23-26,36H,9-16,18H2,1-8H3/t21?,23-,24+,25?,26?,30?,31?,32+,33-/m0/s1.

What are the key properties of (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

(4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile has a molecular weight of 507.76 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile is sourced from PubChem (CID 70964050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).