(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)

C228H317N7O21 — CID 162163038

IUPAC(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)COC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)Cc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)N(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C40H57NO3.C40H51NO3.2C39H55NO4.C35H50N2O3.C35H49NO4/c2*1-35(2)18-20-40(17-14-27(42)22-26-12-10-9-11-13-26)21-19-39(7)33(28(40)24-35)30(43)23-32-37(5)25-29(41-8)34(44)36(3,4)31(37)15-16-38(32,39)6;2*1-34(2)18-20-39(17-15-31(42)44-25-12-10-9-11-13-25)21-19-38(7)32(26(39)23-34)28(41)22-30-36(5)24-27(40-8)33(43)35(3,4)29(36)14-16-37(30,38)6;1-30(2)15-17-35(14-12-27(39)37(9)10)18-16-34(7)28(22(35)20-30)24(38)19-26-32(5)21-23(36-8)29(40)31(3,4)25(32)11-13-33(26,34)6;1-30(2)14-16-35(13-10-22(37)21-40-9)17-15-34(7)28(23(35)19-30)25(38)18-27-32(5)20-24(36-8)29(39)31(3,4)26(32)11-12-33(27,34)6/h23,25-26,28,31,33H,9-22,24H2,1-7H3;9-13,23,25,28,31,33H,14-22,24H2,1-7H3;2*22,24-26,29,32H,9-21,23H2,1-7H3;19,21-22,25,28H,11-18,20H2,1-7,9-10H3;18,20,23,26,28H,10-17,19,21H2,1-7,9H3/t2*28-,31-,33-,37-,38+,39+,40+;2*26-,29-,32-,36-,37+,38+,39+;22-,25-,28-,32-,33+,34+,35+;23-,26-,28-,32-,33+,34+,35+/m000000/s1
InChIKeyZMTBTTDIAOOADM-YPYKBNRHSA-N
MW3492.07 g/mol
LogP52.44
Rot. Bonds26

About (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)

(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate) (PubChem CID 162163038) has the molecular formula C228H317N7O21 and a molecular weight of 3492.07 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate).

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)
PubChem CID162163038
Molecular FormulaC228H317N7O21
Molecular Weight3492.07 g/mol
Exact Mass3489.40
IUPAC Name(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)COC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)Cc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)N(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C40H57NO3.C40H51NO3.2C39H55NO4.C35H50N2O3.C35H49NO4/c2*1-35(2)18-20-40(17-14-27(42)22-26-12-10-9-11-13-26)21-19-39(7)33(28(40)24-35)30(43)23-32-37(5)25-29(41-8)34(44)36(3,4)31(37)15-16-38(32,39)6;2*1-34(2)18-20-39(17-15-31(42)44-25-12-10-9-11-13-25)21-19-38(7)32(26(39)23-34)28(41)22-30-36(5)24-27(40-8)33(43)35(3,4)29(36)14-16-37(30,38)6;1-30(2)15-17-35(14-12-27(39)37(9)10)18-16-34(7)28(22(35)20-30)24(38)19-26-32(5)21-23(36-8)29(40)31(3,4)25(32)11-13-33(26,34)6;1-30(2)14-16-35(13-10-22(37)21-40-9)17-15-34(7)28(23(35)19-30)25(38)18-27-32(5)20-24(36-8)29(39)31(3,4)26(32)11-12-33(27,34)6/h23,25-26,28,31,33H,9-22,24H2,1-7H3;9-13,23,25,28,31,33H,14-22,24H2,1-7H3;2*22,24-26,29,32H,9-21,23H2,1-7H3;19,21-22,25,28H,11-18,20H2,1-7,9-10H3;18,20,23,26,28H,10-17,19,21H2,1-7,9H3/t2*28-,31-,33-,37-,38+,39+,40+;2*26-,29-,32-,36-,37+,38+,39+;22-,25-,28-,32-,33+,34+,35+;23-,26-,28-,32-,33+,34+,35+/m000000/s1
InChIKeyZMTBTTDIAOOADM-YPYKBNRHSA-N
XLogP52.44
TPSA364.35 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003492.07
LogP ≤ 552.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate) with MolForge

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Launch Full Analysis

Related Compounds

(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 158805726
tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate
CID 139291282
N-[4-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2-oxobutyl]acetamide
CID 157069113
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 149177979
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-5-phenylpentyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-pyridin-2-ylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;tert-butyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 159210717
benzyl N-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]carbamate
CID 59203298
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698755
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(cyclopropylmethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157221092
(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 161005283
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
2-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N-(2,2-difluoroethyl)acetamide
CID 88892327

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)?
The IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate) (CID 162163038) is (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate).
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate) is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)CC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)COC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)Cc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)N(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(CCC(=O)OC5CCCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)?
The InChIKey is ZMTBTTDIAOOADM-YPYKBNRHSA-N. The full InChI is InChI=1S/C40H57NO3.C40H51NO3.2C39H55NO4.C35H50N2O3.C35H49NO4/c2*1-35(2)18-20-40(17-14-27(42)22-26-12-10-9-11-13-26)21-19-39(7)33(28(40)24-35)30(43)23-32-37(5)25-29(41-8)34(44)36(3,4)31(37)15-16-38(32,39)6;2*1-34(2)18-20-39(17-15-31(42)44-25-12-10-9-11-13-25)21-19-38(7)32(26(39)23-34)28(41)22-30-36(5)24-27(40-8)33(43)35(3,4)29(36)14-16-37(30,38)6;1-30(2)15-17-35(14-12-27(39)37(9)10)18-16-34(7)28(22(35)20-30)24(38)19-26-32(5)21-23(36-8)29(40)31(3,4)25(32)11-13-33(26,34)6;1-30(2)14-16-35(13-10-22(37)21-40-9)17-15-34(7)28(23(35)19-30)25(38)18-27-32(5)20-24(36-8)29(39)31(3,4)26(32)11-12-33(27,34)6/h23,25-26,28,31,33H,9-22,24H2,1-7H3;9-13,23,25,28,31,33H,14-22,24H2,1-7H3;2*22,24-26,29,32H,9-21,23H2,1-7H3;19,21-22,25,28H,11-18,20H2,1-7,9-10H3;18,20,23,26,28H,10-17,19,21H2,1-7,9H3/t2*28-,31-,33-,37-,38+,39+,40+;2*26-,29-,32-,36-,37+,38+,39+;22-,25-,28-,32-,33+,34+,35+;23-,26-,28-,32-,33+,34+,35+/m000000/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate)?
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate) has a molecular weight of 3492.07 g/mol, XLogP of 52.44, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aR,12aS,14bR)-8a-(4-cyclohexyl-3-oxobutyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-oxo-4-phenylbutyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-N,N-dimethylpropanamide;bis(cyclohexyl 3-[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate) is sourced from PubChem (CID 162163038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).