(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

C157H219N7O17S — CID 161341766

IUPAC(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
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC)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(NC(=O)OC(C)C)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(NS(=O)(=O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=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.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C33H46N2O4.C32H43NO4.C31H44N2O4S.C31H43NO3.C30H43NO2/c1-19(2)39-28(38)35-33-14-12-29(4,5)17-22(33)26-24(36)16-25-30(6)18-23(34-9)27(37)20(3)21(30)10-11-31(25,7)32(26,8)13-15-33;1-9-37-27(36)32-14-12-28(3,4)17-21(32)25-23(34)16-24-29(5)18-22(33-8)26(35)19(2)20(29)10-11-30(24,6)31(25,7)13-15-32;1-9-38(36,37)33-31-14-12-27(3,4)17-21(31)25-23(34)16-24-28(5)18-22(32-8)26(35)19(2)20(28)10-11-29(24,6)30(25,7)13-15-31;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;1-18-19-9-10-29(6)23(28(19,5)17-21(31-8)25(18)33)15-22(32)24-20-16-26(2,3)11-12-27(20,4)13-14-30(24,29)7/h16,18-22,26H,10-15,17H2,1-8H3,(H,35,38);16,18-21,25H,9-15,17H2,1-7H3;16,18-21,25,33H,9-15,17H2,1-7H3;17-18,20-21,24-25H,9-16H2,1-7H3;17-20,23-24H,9-16H2,1-7H3/t20-,21-,22-,26-,30-,31+,32+,33-;19-,20-,21-,25-,29-,30+,31+,32-;19-,20-,21-,25-,28-,29+,30+,31-;18-,20-,21-,24+,25-,28-,29+,30+,31+;18-,19-,20-,23+,24-,27+,28-,29+,30+/m00000/s1
InChIKeyVMTKKYWUGDQJHQ-QNVBFJCFSA-N
MW2508.58 g/mol
LogP33.76
Rot. Bonds8

About (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

(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 (PubChem CID 161341766) has the molecular formula C157H219N7O17S and a molecular weight of 2508.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161341766
Molecular FormulaC157H219N7O17S
Molecular Weight2508.58 g/mol
Exact Mass2506.62
IUPAC Name(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
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC)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(NC(=O)OC(C)C)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(NS(=O)(=O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=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.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C33H46N2O4.C32H43NO4.C31H44N2O4S.C31H43NO3.C30H43NO2/c1-19(2)39-28(38)35-33-14-12-29(4,5)17-22(33)26-24(36)16-25-30(6)18-23(34-9)27(37)20(3)21(30)10-11-31(25,7)32(26,8)13-15-33;1-9-37-27(36)32-14-12-28(3,4)17-21(32)25-23(34)16-24-29(5)18-22(33-8)26(35)19(2)20(29)10-11-30(24,6)31(25,7)13-15-32;1-9-38(36,37)33-31-14-12-27(3,4)17-21(31)25-23(34)16-24-28(5)18-22(32-8)26(35)19(2)20(28)10-11-29(24,6)30(25,7)13-15-31;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;1-18-19-9-10-29(6)23(28(19,5)17-21(31-8)25(18)33)15-22(32)24-20-16-26(2,3)11-12-27(20,4)13-14-30(24,29)7/h16,18-22,26H,10-15,17H2,1-8H3,(H,35,38);16,18-21,25H,9-15,17H2,1-7H3;16,18-21,25,33H,9-15,17H2,1-7H3;17-18,20-21,24-25H,9-16H2,1-7H3;17-20,23-24H,9-16H2,1-7H3/t20-,21-,22-,26-,30-,31+,32+,33-;19-,20-,21-,25-,29-,30+,31+,32-;19-,20-,21-,25-,28-,29+,30+,31-;18-,20-,21-,24+,25-,28-,29+,30+,31+;18-,19-,20-,23+,24-,27+,28-,29+,30+/m00000/s1
InChIKeyVMTKKYWUGDQJHQ-QNVBFJCFSA-N
XLogP33.76
TPSA320.37 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002508.58
LogP ≤ 533.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze (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 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
(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
(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
N-[(4aS,6aR,6bS,8aR,12aR)-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]ethanesulfonamide
CID 123357179
[(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
N-[(4aS,6aR,6aR,6bR,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetamide;N-[(4aS,6aR,6bS,8aR,12aR)-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]acetamide;1-[(4aS,6aR,6bS,8aR,12aR)-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]-3-methylurea;N-[(4aS,6aR,6bS,8aR,12aR)-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]propanamide
CID 159340631
(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
(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
(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)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(morpholine-4-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione
CID 88988407
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC)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(NC(=O)OC(C)C)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(NS(=O)(=O)CC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=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.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (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?
The InChIKey is VMTKKYWUGDQJHQ-QNVBFJCFSA-N. The full InChI is InChI=1S/C33H46N2O4.C32H43NO4.C31H44N2O4S.C31H43NO3.C30H43NO2/c1-19(2)39-28(38)35-33-14-12-29(4,5)17-22(33)26-24(36)16-25-30(6)18-23(34-9)27(37)20(3)21(30)10-11-31(25,7)32(26,8)13-15-33;1-9-37-27(36)32-14-12-28(3,4)17-21(32)25-23(34)16-24-29(5)18-22(33-8)26(35)19(2)20(29)10-11-30(24,6)31(25,7)13-15-32;1-9-38(36,37)33-31-14-12-27(3,4)17-21(31)25-23(34)16-24-28(5)18-22(32-8)26(35)19(2)20(28)10-11-29(24,6)30(25,7)13-15-31;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;1-18-19-9-10-29(6)23(28(19,5)17-21(31-8)25(18)33)15-22(32)24-20-16-26(2,3)11-12-27(20,4)13-14-30(24,29)7/h16,18-22,26H,10-15,17H2,1-8H3,(H,35,38);16,18-21,25H,9-15,17H2,1-7H3;16,18-21,25,33H,9-15,17H2,1-7H3;17-18,20-21,24-25H,9-16H2,1-7H3;17-20,23-24H,9-16H2,1-7H3/t20-,21-,22-,26-,30-,31+,32+,33-;19-,20-,21-,25-,29-,30+,31+,32-;19-,20-,21-,25-,28-,29+,30+,31-;18-,20-,21-,24+,25-,28-,29+,30+,31+;18-,19-,20-,23+,24-,27+,28-,29+,30+/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2508.58 g/mol, XLogP of 33.76, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161341766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).