benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C44H56O4 — CID 174159069

About benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 174159069) has the molecular formula C44H56O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• PubChem CID: 174159069
• Molecular Formula: C44H56O4
• Molecular Weight: 648.93 g/mol
• Exact Mass: 648.42
• IUPAC Name: benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• SMILES: C[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)C=O
• InChI: InChI=1S/C44H56O4/c1-29-18-20-41(4)35(42(29,5)28-45)19-21-44(7)37(41)34(46)26-32-33-27-40(3,23-22-39(33,2)24-25-43(32,44)6)38(47)48-36(30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,26,28-29,33,35-37H,18-25,27H2,1-7H3/t29-,33-,35+,37+,39+,40-,41-,42+,43+,44+/m0/s1
• InChIKey: QJXIOOUQTLYRFT-WTWOHZQMSA-N
• XLogP: 10.11
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.93
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The IUPAC name of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 174159069) is benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The canonical SMILES for benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is C[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)C=O.

What is the InChIKey of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The InChIKey is QJXIOOUQTLYRFT-WTWOHZQMSA-N. The full InChI is InChI=1S/C44H56O4/c1-29-18-20-41(4)35(42(29,5)28-45)19-21-44(7)37(41)34(46)26-32-33-27-40(3,23-22-39(33,2)24-25-43(32,44)6)38(47)48-36(30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,26,28-29,33,35-37H,18-25,27H2,1-7H3/t29-,33-,35+,37+,39+,40-,41-,42+,43+,44+/m0/s1.

What are the key properties of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 648.93 g/mol, XLogP of 10.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-9-formyl-2,4a,6a,6b,9,10,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 174159069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).