(4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one

C31H50O — CID 163017350

About (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one

(4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 163017350) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one
• PubChem CID: 163017350
• Molecular Formula: C31H50O
• Molecular Weight: 438.74 g/mol
• Exact Mass: 438.39
• IUPAC Name: (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one
• SMILES: C[C@@H]1CC[C@@]2(C)CC[C@@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@]2(C)[C@H]1C
• InChI: InChI=1S/C31H50O/c1-20-12-15-27(5)18-19-29(7)23-10-11-24-26(3,4)25(32)14-16-28(24,6)22(23)13-17-30(29,8)31(27,9)21(20)2/h10,20-22,24H,11-19H2,1-9H3/t20-,21+,22-,24+,27+,28-,29+,30-,31+/m1/s1
• InChIKey: YNMPWACPSOOOBC-AJDAMECDSA-N
• XLogP: 8.62
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.74
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one?

The IUPAC name of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one (CID 163017350) is (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one.

What is the SMILES notation for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one?

The canonical SMILES for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one is C[C@@H]1CC[C@@]2(C)CC[C@@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@]2(C)[C@H]1C.

What is the InChIKey of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one?

The InChIKey is YNMPWACPSOOOBC-AJDAMECDSA-N. The full InChI is InChI=1S/C31H50O/c1-20-12-15-27(5)18-19-29(7)23-10-11-24-26(3,4)25(32)14-16-28(24,6)22(23)13-17-30(29,8)31(27,9)21(20)2/h10,20-22,24H,11-19H2,1-9H3/t20-,21+,22-,24+,27+,28-,29+,30-,31+/m1/s1.

What are the key properties of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one?

(4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one has a molecular weight of 438.74 g/mol, XLogP of 8.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,12a,14b-nonamethyl-2,4a,5,7,8,9,10,11,12,13,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 163017350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).