(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

C164H223N7O20 — CID 161083964

IUPAC(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
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CNC(=O)COC)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)CNC=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(COC(=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)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(COC(=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(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C34H46N2O5.C33H44N2O3.2C33H45NO4.C31H43NO4/c1-20-21-9-10-32(5)25(31(21,4)17-23(35-7)29(20)40)15-24(37)28-22-16-30(2,3)11-13-34(22,14-12-33(28,32)6)26(38)18-36-27(39)19-41-8;1-9-35-19-26(37)33-14-12-29(3,4)17-22(33)27-24(36)16-25-30(5)18-23(34-8)28(38)20(2)21(30)10-11-31(25,6)32(27,7)13-15-33;2*1-9-26(36)38-19-33-14-12-29(3,4)17-22(33)27-24(35)16-25-30(5)18-23(34-8)28(37)20(2)21(30)10-11-31(25,6)32(27,7)13-15-33;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/h15,17,20-22,28H,9-14,16,18-19H2,1-6,8H3,(H,36,39);9,16,18,20-22,27,35H,1,10-15,17,19H2,2-7H3;2*16,18,20-22,27H,9-15,17,19H2,1-7H3;17-20,23-24H,9-16H2,1-6,8H3/t20-,21-,22-,28-,31-,32+,33+,34-;20-,21-,22-,27-,30-,31+,32+,33-;2*20-,21-,22-,27-,30-,31+,32+,33+;18-,19-,20-,23+,24-,28-,29+,30+,31-/m00000/s1
InChIKeyUGGNSLGBPVAYNG-KHOWTSABSA-N
MW2612.62 g/mol
LogP32.64
Rot. Bonds16

About (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

(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 (PubChem CID 161083964) has the molecular formula C164H223N7O20 and a molecular weight of 2612.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161083964
Molecular FormulaC164H223N7O20
Molecular Weight2612.62 g/mol
Exact Mass2610.66
IUPAC Name(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
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CNC(=O)COC)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)CNC=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(COC(=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)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(COC(=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(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C34H46N2O5.C33H44N2O3.2C33H45NO4.C31H43NO4/c1-20-21-9-10-32(5)25(31(21,4)17-23(35-7)29(20)40)15-24(37)28-22-16-30(2,3)11-13-34(22,14-12-33(28,32)6)26(38)18-36-27(39)19-41-8;1-9-35-19-26(37)33-14-12-29(3,4)17-22(33)27-24(36)16-25-30(5)18-23(34-8)28(38)20(2)21(30)10-11-31(25,6)32(27,7)13-15-33;2*1-9-26(36)38-19-33-14-12-29(3,4)17-22(33)27-24(35)16-25-30(5)18-23(34-8)28(37)20(2)21(30)10-11-31(25,6)32(27,7)13-15-33;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/h15,17,20-22,28H,9-14,16,18-19H2,1-6,8H3,(H,36,39);9,16,18,20-22,27,35H,1,10-15,17,19H2,2-7H3;2*16,18,20-22,27H,9-15,17,19H2,1-7H3;17-20,23-24H,9-16H2,1-6,8H3/t20-,21-,22-,28-,31-,32+,33+,34-;20-,21-,22-,27-,30-,31+,32+,33-;2*20-,21-,22-,27-,30-,31+,32+,33+;18-,19-,20-,23+,24-,28-,29+,30+,31-/m00000/s1
InChIKeyUGGNSLGBPVAYNG-KHOWTSABSA-N
XLogP32.64
TPSA355.90 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002612.62
LogP ≤ 532.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze (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 with MolForge

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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,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
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
(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-dodecahydropicene-4a-carboxylic acid;2-[(4aR,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]acetic acid;methyl (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-dodecahydropicene-4a-carboxylate;methyl 2-[(4aR,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]acetate;methyl (4aS,6aR,6bS,8aR,12aS)-11-isocyano-2,2,6a,6b,9,9,12,12a-octamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 161299676
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
[(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
(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
(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
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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CNC(=O)COC)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)CNC=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(COC(=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)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(COC(=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(=O)OC)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-[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?
The InChIKey is UGGNSLGBPVAYNG-KHOWTSABSA-N. The full InChI is InChI=1S/C34H46N2O5.C33H44N2O3.2C33H45NO4.C31H43NO4/c1-20-21-9-10-32(5)25(31(21,4)17-23(35-7)29(20)40)15-24(37)28-22-16-30(2,3)11-13-34(22,14-12-33(28,32)6)26(38)18-36-27(39)19-41-8;1-9-35-19-26(37)33-14-12-29(3,4)17-22(33)27-24(36)16-25-30(5)18-23(34-8)28(38)20(2)21(30)10-11-31(25,6)32(27,7)13-15-33;2*1-9-26(36)38-19-33-14-12-29(3,4)17-22(33)27-24(35)16-25-30(5)18-23(34-8)28(37)20(2)21(30)10-11-31(25,6)32(27,7)13-15-33;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/h15,17,20-22,28H,9-14,16,18-19H2,1-6,8H3,(H,36,39);9,16,18,20-22,27,35H,1,10-15,17,19H2,2-7H3;2*16,18,20-22,27H,9-15,17,19H2,1-7H3;17-20,23-24H,9-16H2,1-6,8H3/t20-,21-,22-,28-,31-,32+,33+,34-;20-,21-,22-,27-,30-,31+,32+,33-;2*20-,21-,22-,27-,30-,31+,32+,33+;18-,19-,20-,23+,24-,28-,29+,30+,31-/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2612.62 g/mol, XLogP of 32.64, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161083964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).