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

C84H120N4O13 — CID 161213392

IUPACmethyl (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
SMILESC1CCOC1.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(N)C(C)(C)[C@@H]5CC[C@]43C)C2C1.COC(=O)c1ccccc1N=C=O.COC(=O)c1ccccc1NC(=O)NC1CC[C@]2(C)[C@H]3C(=O)C=C4C5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C40H56N2O6.C31H49NO3.C9H7NO3.C4H8O/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;1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(33)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6;1-13-9(12)7-4-2-3-5-8(7)10-6-11;1-2-4-5-3-1/h10-13,22,26,29-31H,14-21,23H2,1-9H3,(H2,41,42,46);17,20,22-24H,9-16,18,32H2,1-8H3;2-5H,1H3;1-4H2/t26?,29-,30?,31+,36+,37-,38-,39+,40+;20?,22-,23?,24+,27+,28-,29-,30+,31+;;/m00../s1
InChIKeyUWNPAIFTUNSEQS-OJZSFHHJSA-N
MW1393.90 g/mol
LogP16.82
Rot. Bonds7

About 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

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 (PubChem CID 161213392) has the molecular formula C84H120N4O13 and a molecular weight of 1393.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID161213392
Molecular FormulaC84H120N4O13
Molecular Weight1393.90 g/mol
Exact Mass1392.89
IUPAC Namemethyl (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
SMILESC1CCOC1.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(N)C(C)(C)[C@@H]5CC[C@]43C)C2C1.COC(=O)c1ccccc1N=C=O.COC(=O)c1ccccc1NC(=O)NC1CC[C@]2(C)[C@H]3C(=O)C=C4C5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C40H56N2O6.C31H49NO3.C9H7NO3.C4H8O/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;1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(33)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6;1-13-9(12)7-4-2-3-5-8(7)10-6-11;1-2-4-5-3-1/h10-13,22,26,29-31H,14-21,23H2,1-9H3,(H2,41,42,46);17,20,22-24H,9-16,18,32H2,1-8H3;2-5H,1H3;1-4H2/t26?,29-,30?,31+,36+,37-,38-,39+,40+;20?,22-,23?,24+,27+,28-,29-,30+,31+;;/m00../s1
InChIKeyUWNPAIFTUNSEQS-OJZSFHHJSA-N
XLogP16.82
TPSA245.15 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.90
LogP ≤ 516.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 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 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-[[(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 (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,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 (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
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104409
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
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 155522796
[(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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(N)C(C)(C)[C@@H]5CC[C@]43C)C2C1.COC(=O)c1ccccc1N=C=O.COC(=O)c1ccccc1NC(=O)NC1CC[C@]2(C)[C@H]3C(=O)C=C4C5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of 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?
The InChIKey is UWNPAIFTUNSEQS-OJZSFHHJSA-N. The full InChI is InChI=1S/C40H56N2O6.C31H49NO3.C9H7NO3.C4H8O/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;1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(33)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6;1-13-9(12)7-4-2-3-5-8(7)10-6-11;1-2-4-5-3-1/h10-13,22,26,29-31H,14-21,23H2,1-9H3,(H2,41,42,46);17,20,22-24H,9-16,18,32H2,1-8H3;2-5H,1H3;1-4H2/t26?,29-,30?,31+,36+,37-,38-,39+,40+;20?,22-,23?,24+,27+,28-,29-,30+,31+;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 1393.90 g/mol, XLogP of 16.82, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161213392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).