(1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene

C30H48 — CID 91547753

About (1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene

(1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene (PubChem CID 91547753) has the molecular formula C30H48 and a molecular weight of 408.71 g/mol. Its IUPAC name is (1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene.

Molecular Properties

• Compound Name: (1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene
• PubChem CID: 91547753
• Molecular Formula: C30H48
• Molecular Weight: 408.71 g/mol
• Exact Mass: 408.38
• IUPAC Name: (1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene
• SMILES: C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC#CC(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C
• InChI: InChI=1S/C30H48/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,10-13,15-19H2,1-8H3/t20-,21+,22-,23?,24-,25+,27-,28+,29-,30-/m1/s1
• InChIKey: NCGHHBAMOFBEJD-OLSYKNKNSA-N
• XLogP: 8.36
• TPSA: 0.00 Ų
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.71
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene (CID 91547753) is (1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene.

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

The canonical SMILES for (1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene is C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC#CC(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C.

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

The InChIKey is NCGHHBAMOFBEJD-OLSYKNKNSA-N. The full InChI is InChI=1S/C30H48/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,10-13,15-19H2,1-8H3/t20-,21+,22-,23?,24-,25+,27-,28+,29-,30-/m1/s1.

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

(1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene has a molecular weight of 408.71 g/mol, XLogP of 8.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene is sourced from PubChem (CID 91547753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).