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

C43H57NO3 — CID 52940617

IUPACbenzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC1(C)[C@@H](N)CC[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]12
InChIInChI=1S/C43H57NO3/c1-38(2)33-18-21-43(7)36(41(33,5)20-19-34(38)44)32(45)26-30-31-27-40(4,23-22-39(31,3)24-25-42(30,43)6)37(46)47-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,26,31,33-36H,18-25,27,44H2,1-7H3/t31-,33-,34-,36+,39+,40-,41-,42+,43+/m0/s1
InChIKeyCZQYFCGOKWXLID-URSBUWNLSA-N
MW635.93 g/mol
LogP9.63
Rot. Bonds4

About benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-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,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 52940617) has the molecular formula C43H57NO3 and a molecular weight of 635.93 g/mol. Its IUPAC name is benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
PubChem CID52940617
Molecular FormulaC43H57NO3
Molecular Weight635.93 g/mol
Exact Mass635.43
IUPAC Namebenzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC1(C)[C@@H](N)CC[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]12
InChIInChI=1S/C43H57NO3/c1-38(2)33-18-21-43(7)36(41(33,5)20-19-34(38)44)32(45)26-30-31-27-40(4,23-22-39(31,3)24-25-42(30,43)6)37(46)47-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,26,31,33-36H,18-25,27,44H2,1-7H3/t31-,33-,34-,36+,39+,40-,41-,42+,43+/m0/s1
InChIKeyCZQYFCGOKWXLID-URSBUWNLSA-N
XLogP9.63
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.93
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-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,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 52940617) is benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-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,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-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,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is CC1(C)[C@@H](N)CC[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]12.
What is the InChIKey of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The InChIKey is CZQYFCGOKWXLID-URSBUWNLSA-N. The full InChI is InChI=1S/C43H57NO3/c1-38(2)33-18-21-43(7)36(41(33,5)20-19-34(38)44)32(45)26-30-31-27-40(4,23-22-39(31,3)24-25-42(30,43)6)37(46)47-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-17,26,31,33-36H,18-25,27,44H2,1-7H3/t31-,33-,34-,36+,39+,40-,41-,42+,43+/m0/s1.
What are the key properties of benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-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,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-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 635.93 g/mol, XLogP of 9.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-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 52940617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).