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

C40H56N2O6 — CID 142347580

IUPACmethyl (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
SMILESCOC(=O)c1ccccc1NC(=O)NC1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C40H56N2O6/c1-35(2)29-14-17-40(7)31(38(29,5)16-15-30(35)42-34(46)41-27-13-11-10-12-24(27)32(44)47-8)28(43)22-25-26-23-37(4,33(45)48-9)19-18-36(26,3)20-21-39(25,40)6/h10-13,22,26,29-31H,14-21,23H2,1-9H3,(H2,41,42,46)/t26?,29?,30?,31?,36-,37+,38+,39-,40-/m1/s1
InChIKeyNTAVCHNPBJMYCF-MTGFWEEYSA-N
MW660.90 g/mol
LogP8.12
Rot. Bonds4

About 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

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 (PubChem CID 142347580) has the molecular formula C40H56N2O6 and a molecular weight of 660.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID142347580
Molecular FormulaC40H56N2O6
Molecular Weight660.90 g/mol
Exact Mass660.41
IUPAC Namemethyl (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
SMILESCOC(=O)c1ccccc1NC(=O)NC1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C40H56N2O6/c1-35(2)29-14-17-40(7)31(38(29,5)16-15-30(35)42-34(46)41-27-13-11-10-12-24(27)32(44)47-8)28(43)22-25-26-23-37(4,33(45)48-9)19-18-36(26,3)20-21-39(25,40)6/h10-13,22,26,29-31H,14-21,23H2,1-9H3,(H2,41,42,46)/t26?,29?,30?,31?,36-,37+,38+,39-,40-/m1/s1
InChIKeyNTAVCHNPBJMYCF-MTGFWEEYSA-N
XLogP8.12
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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
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
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
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bS)-11-[(2-hydroxyphenyl)carbamoyl]-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] acetate
CID 94855483
[(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-[(2-hydroxyphenyl)carbamoyl]-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] acetate
CID 129449300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccccc1NC(=O)NC1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of 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?
The InChIKey is NTAVCHNPBJMYCF-MTGFWEEYSA-N. The full InChI is InChI=1S/C40H56N2O6/c1-35(2)29-14-17-40(7)31(38(29,5)16-15-30(35)42-34(46)41-27-13-11-10-12-24(27)32(44)47-8)28(43)22-25-26-23-37(4,33(45)48-9)19-18-36(26,3)20-21-39(25,40)6/h10-13,22,26,29-31H,14-21,23H2,1-9H3,(H2,41,42,46)/t26?,29?,30?,31?,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 660.90 g/mol, XLogP of 8.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142347580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).