benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C42H60N2O4 — CID 155521921

About benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 155521921) has the molecular formula C42H60N2O4 and a molecular weight of 656.95 g/mol. Its IUPAC name is benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• PubChem CID: 155521921
• Molecular Formula: C42H60N2O4
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.46
• IUPAC Name: benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• SMILES: CC1(C)[C@@H](NC(=O)[C@@H]2CCCN2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C42H60N2O4/c1-37(2)32-15-18-42(7)34(40(32,5)17-16-33(37)44-35(46)30-14-11-23-43-30)31(45)24-28-29-25-39(4,20-19-38(29,3)21-22-41(28,42)6)36(47)48-26-27-12-9-8-10-13-27/h8-10,12-13,24,29-30,32-34,43H,11,14-23,25-26H2,1-7H3,(H,44,46)/t29-,30-,32-,33-,34+,38+,39-,40-,41+,42+/m0/s1
• InChIKey: CPBDFVWTIOFNAC-VLVVNDNXSA-N
• XLogP: 7.95
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 155521921) is benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

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

The canonical SMILES for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is CC1(C)[C@@H](NC(=O)[C@@H]2CCCN2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

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

The InChIKey is CPBDFVWTIOFNAC-VLVVNDNXSA-N. The full InChI is InChI=1S/C42H60N2O4/c1-37(2)32-15-18-42(7)34(40(32,5)17-16-33(37)44-35(46)30-14-11-23-43-30)31(45)24-28-29-25-39(4,20-19-38(29,3)21-22-41(28,42)6)36(47)48-26-27-12-9-8-10-13-27/h8-10,12-13,24,29-30,32-34,43H,11,14-23,25-26H2,1-7H3,(H,44,46)/t29-,30-,32-,33-,34+,38+,39-,40-,41+,42+/m0/s1.

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

benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 656.95 g/mol, XLogP of 7.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 155521921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).