2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid

C39H54N2O6 — CID 142347581

IUPAC2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(NC(=O)Nc6ccccc6C(=O)O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C39H54N2O6/c1-34(2)28-13-16-39(7)30(37(28,5)15-14-29(34)41-33(46)40-26-12-10-9-11-23(26)31(43)44)27(42)21-24-25-22-36(4,32(45)47-8)18-17-35(25,3)19-20-38(24,39)6/h9-12,21,25,28-30H,13-20,22H2,1-8H3,(H,43,44)(H2,40,41,46)/t25?,28?,29?,30?,35-,36+,37+,38-,39-/m1/s1
InChIKeyYOWDRWFAWYRVAG-SXBQEQFMSA-N
MW646.87 g/mol
LogP8.03
Rot. Bonds4

About 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid

2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid (PubChem CID 142347581) has the molecular formula C39H54N2O6 and a molecular weight of 646.87 g/mol. Its IUPAC name is 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid
PubChem CID142347581
Molecular FormulaC39H54N2O6
Molecular Weight646.87 g/mol
Exact Mass646.40
IUPAC Name2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid
SMILESCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(NC(=O)Nc6ccccc6C(=O)O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C39H54N2O6/c1-34(2)28-13-16-39(7)30(37(28,5)15-14-29(34)41-33(46)40-26-12-10-9-11-23(26)31(43)44)27(42)21-24-25-22-36(4,32(45)47-8)18-17-35(25,3)19-20-38(24,39)6/h9-12,21,25,28-30H,13-20,22H2,1-8H3,(H,43,44)(H2,40,41,46)/t25?,28?,29?,30?,35-,36+,37+,38-,39-/m1/s1
InChIKeyYOWDRWFAWYRVAG-SXBQEQFMSA-N
XLogP8.03
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid with MolForge

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Related Compounds

methyl (2S,4aS,6aS,6bR,12aS)-10-[(2-methoxycarbonylphenyl)carbamoylamino]-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 142347580
2-[[(2R,4aS,6aR,6aS,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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-carbonyl]amino]benzoic acid
CID 129449468
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-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;methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-[(2-methoxycarbonylphenyl)carbamoylamino]-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 2-isocyanatobenzoate;oxolane
CID 161213392
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-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 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-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 10950995
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-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 124722535
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-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 11908326
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)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 138502269
methane;methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,14bR)-10-hydroxy-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 144693400
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(2S)-2-amino-4-methylpentanoyl]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 155538970
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide
CID 139485016
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(2-carboxybenzoyl)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-carboxylic acid
CID 145109788

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid (CID 142347581) is 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid is COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(NC(=O)Nc6ccccc6C(=O)O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid?
The InChIKey is YOWDRWFAWYRVAG-SXBQEQFMSA-N. The full InChI is InChI=1S/C39H54N2O6/c1-34(2)28-13-16-39(7)30(37(28,5)15-14-29(34)41-33(46)40-26-12-10-9-11-23(26)31(43)44)27(42)21-24-25-22-36(4,32(45)47-8)18-17-35(25,3)19-20-38(24,39)6/h9-12,21,25,28-30H,13-20,22H2,1-8H3,(H,43,44)(H2,40,41,46)/t25?,28?,29?,30?,35-,36+,37+,38-,39-/m1/s1.
What are the key properties of 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid?
2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid has a molecular weight of 646.87 g/mol, XLogP of 8.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,6bS,8aS,11S,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 142347581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).