methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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

C41H59NO5S — CID 56930188

IUPACmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CSCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C41H59NO5S/c1-36(2)31-14-17-41(7)33(39(31,5)16-15-32(36)47-34(44)29(42)25-48-24-26-12-10-9-11-13-26)30(43)22-27-28-23-38(4,35(45)46-8)19-18-37(28,3)20-21-40(27,41)6/h9-13,22,28-29,31-33H,14-21,23-25,42H2,1-8H3/t28-,29-,31-,32-,33+,37+,38-,39-,40+,41+/m0/s1
InChIKeyAJNPCTJCSHHACY-ZTQKKLPLSA-N
MW677.99 g/mol
LogP8.31
Rot. Bonds7

About methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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

methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 56930188) has the molecular formula C41H59NO5S and a molecular weight of 677.99 g/mol. Its IUPAC name is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 Namemethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 CID56930188
Molecular FormulaC41H59NO5S
Molecular Weight677.99 g/mol
Exact Mass677.41
IUPAC Namemethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CSCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C41H59NO5S/c1-36(2)31-14-17-41(7)33(39(31,5)16-15-32(36)47-34(44)29(42)25-48-24-26-12-10-9-11-13-26)30(43)22-27-28-23-38(4,35(45)46-8)19-18-37(28,3)20-21-40(27,41)6/h9-13,22,28-29,31-33H,14-21,23-25,42H2,1-8H3/t28-,29-,31-,32-,33+,37+,38-,39-,40+,41+/m0/s1
InChIKeyAJNPCTJCSHHACY-ZTQKKLPLSA-N
XLogP8.31
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.99
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 56930188) is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CSCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 AJNPCTJCSHHACY-ZTQKKLPLSA-N. The full InChI is InChI=1S/C41H59NO5S/c1-36(2)31-14-17-41(7)33(39(31,5)16-15-32(36)47-34(44)29(42)25-48-24-26-12-10-9-11-13-26)30(43)22-27-28-23-38(4,35(45)46-8)19-18-37(28,3)20-21-40(27,41)6/h9-13,22,28-29,31-33H,14-21,23-25,42H2,1-8H3/t28-,29-,31-,32-,33+,37+,38-,39-,40+,41+/m0/s1.
What are the key properties of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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?
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 677.99 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2R)-2-amino-3-benzylsulfanylpropanoyl]oxy-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 56930188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).