(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate

C160H208N6O17 — CID 158136490

IUPAC(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CCC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CCC2=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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)n5cccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C34H42N2O3.C33H45NO3.C31H41NO4.C31H39NO4.C31H41NO3/c1-21-22-10-11-32(5)26(31(22,4)20-24(35-7)28(21)38)18-25(37)27-23-19-30(2,3)12-14-34(23,15-13-33(27,32)6)29(39)36-16-8-9-17-36;1-9-10-26(36)33-15-13-29(3,4)18-22(33)27-24(35)17-25-30(5)19-23(34-8)28(37)20(2)21(30)11-12-31(25,6)32(27,7)14-16-33;2*1-18-19-9-10-29(5)23(28(19,4)17-21(32-7)25(18)34)15-22(33)24-20-16-27(2,3)11-13-31(20,26(35)36-8)14-12-30(24,29)6;1-18-20-9-10-29(6)24(28(20,5)17-22(32-8)26(18)35)15-23(34)25-21-16-27(3,4)11-13-31(21,19(2)33)14-12-30(25,29)7/h8-9,16-18,20-23,27H,10-15,19H2,1-6H3;17,19-22,27H,9-16,18H2,1-7H3;15,17-20,24H,9-14,16H2,1-6,8H3;15,17,20,24H,9-14,16H2,1-6,8H3;15,17-18,20-21,25H,9-14,16H2,1-7H3/t21-,22-,23-,27-,31-,32+,33+,34-;20-,21-,22-,27-,30-,31+,32+,33-;18-,19-,20-,24-,28-,29+,30+,31-;20-,24-,28-,29+,30+,31-;18-,20-,21-,25-,28-,29+,30+,31+/m00000/s1
InChIKeyFTKHRFYNWIKIPS-CGKDPYGTSA-N
MW2487.45 g/mol
LogP34.36
Rot. Bonds7

About (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate

(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate (PubChem CID 158136490) has the molecular formula C160H208N6O17 and a molecular weight of 2487.45 g/mol. Its IUPAC name is (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Name(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
PubChem CID158136490
Molecular FormulaC160H208N6O17
Molecular Weight2487.45 g/mol
Exact Mass2485.56
IUPAC Name(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CCC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CCC2=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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)n5cccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C34H42N2O3.C33H45NO3.C31H41NO4.C31H39NO4.C31H41NO3/c1-21-22-10-11-32(5)26(31(22,4)20-24(35-7)28(21)38)18-25(37)27-23-19-30(2,3)12-14-34(23,15-13-33(27,32)6)29(39)36-16-8-9-17-36;1-9-10-26(36)33-15-13-29(3,4)18-22(33)27-24(35)17-25-30(5)19-23(34-8)28(37)20(2)21(30)11-12-31(25,6)32(27,7)14-16-33;2*1-18-19-9-10-29(5)23(28(19,4)17-21(32-7)25(18)34)15-22(33)24-20-16-27(2,3)11-13-31(20,26(35)36-8)14-12-30(24,29)6;1-18-20-9-10-29(6)24(28(20,5)17-22(32-8)26(18)35)15-23(34)25-21-16-27(3,4)11-13-31(21,19(2)33)14-12-30(25,29)7/h8-9,16-18,20-23,27H,10-15,19H2,1-6H3;17,19-22,27H,9-16,18H2,1-7H3;15,17-20,24H,9-14,16H2,1-6,8H3;15,17,20,24H,9-14,16H2,1-6,8H3;15,17-18,20-21,25H,9-14,16H2,1-7H3/t21-,22-,23-,27-,31-,32+,33+,34-;20-,21-,22-,27-,30-,31+,32+,33-;18-,19-,20-,24-,28-,29+,30+,31-;20-,24-,28-,29+,30+,31-;18-,20-,21-,25-,28-,29+,30+,31+/m00000/s1
InChIKeyFTKHRFYNWIKIPS-CGKDPYGTSA-N
XLogP34.36
TPSA301.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002487.45
LogP ≤ 534.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

acetyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 88988462
methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
CID 66546001
(4S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione
CID 88988309
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
[(Z)-(1-amino-2,2-difluoroethylidene)amino] (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 155791493
(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-amino-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione
CID 88988390
3-[(4aR,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]propanoic acid
CID 88988427
methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-11-isocyano-9-(methoxymethoxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 59203413
(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione
CID 88988388
(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-2-isocyano-4,6a,6b,8a,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione;N-[(4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]ethanesulfonamide;ethyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;propan-2-yl N-[(4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]carbamate
CID 161341766
(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-[2-(ethenylamino)acetyl]-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;bis([(4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]methyl propanoate);N-[2-[(4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-2-oxoethyl]-2-methoxyacetamide;methyl (4aS,6aR,6aR,6bR,8aS,9S,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 161083964
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?
The IUPAC name of (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate (CID 158136490) is (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?
The canonical SMILES for (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CCC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CCC2=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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)n5cccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?
The InChIKey is FTKHRFYNWIKIPS-CGKDPYGTSA-N. The full InChI is InChI=1S/C34H42N2O3.C33H45NO3.C31H41NO4.C31H39NO4.C31H41NO3/c1-21-22-10-11-32(5)26(31(22,4)20-24(35-7)28(21)38)18-25(37)27-23-19-30(2,3)12-14-34(23,15-13-33(27,32)6)29(39)36-16-8-9-17-36;1-9-10-26(36)33-15-13-29(3,4)18-22(33)27-24(35)17-25-30(5)19-23(34-8)28(37)20(2)21(30)11-12-31(25,6)32(27,7)14-16-33;2*1-18-19-9-10-29(5)23(28(19,4)17-21(32-7)25(18)34)15-22(33)24-20-16-27(2,3)11-13-31(20,26(35)36-8)14-12-30(24,29)6;1-18-20-9-10-29(6)24(28(20,5)17-22(32-8)26(18)35)15-23(34)25-21-16-27(3,4)11-13-31(21,19(2)33)14-12-30(25,29)7/h8-9,16-18,20-23,27H,10-15,19H2,1-6H3;17,19-22,27H,9-16,18H2,1-7H3;15,17-20,24H,9-14,16H2,1-6,8H3;15,17,20,24H,9-14,16H2,1-6,8H3;15,17-18,20-21,25H,9-14,16H2,1-7H3/t21-,22-,23-,27-,31-,32+,33+,34-;20-,21-,22-,27-,30-,31+,32+,33-;18-,19-,20-,24-,28-,29+,30+,31-;20-,24-,28-,29+,30+,31-;18-,20-,21-,25-,28-,29+,30+,31+/m00000/s1.
What are the key properties of (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?
(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate has a molecular weight of 2487.45 g/mol, XLogP of 34.36, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-8a-butanoyl-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;(4S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(pyrrole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-3,13-dione;methyl (4aS,6aR,6bS,8aS,9S,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6bS,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 158136490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).