(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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

C163H219N5O24 — CID 158425370

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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
SMILES[C-]#[N+]C1=C(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]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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC(=O)[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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@](C)(CO)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@@](C)(COCOC)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)C[C@@H](O)[C@H]2C(C)(C)C1=O
InChIInChI=1S/C34H47NO6.C33H45NO3.C32H43NO5.C32H41NO5.C32H43NO5/c1-29(2)12-14-34(28(38)40-9)15-13-33(6)26(21(34)17-29)23(36)16-25-30(3)18-22(35-7)27(37)31(4,19-41-20-39-8)24(30)10-11-32(25,33)5;1-19-26(34-10)27(37)29(5,6)23-11-12-30(7)24(32(19,23)9)17-22(36)25-21-18-28(3,4)13-15-33(21,20(2)35)16-14-31(25,30)8;2*1-27(2)10-12-32(26(37)38-9)13-11-30(6)23(18(32)15-27)20(34)14-22-29(5)16-19(33-8)25(36)28(3,4)24(29)21(35)17-31(22,30)7;1-27(2)11-13-32(26(37)38-8)14-12-31(6)24(19(32)16-27)21(35)15-23-28(3)17-20(33-7)25(36)29(4,18-34)22(28)9-10-30(23,31)5/h16,18,21,24,26H,10-15,17,19-20H2,1-6,8-9H3;17,21,23,25H,11-16,18H2,1-9H3;14,16,18,21,23-24,35H,10-13,15,17H2,1-7,9H3;14,16,18,23-24H,10-13,15,17H2,1-7,9H3;15,17,19,22,24,34H,9-14,16,18H2,1-6,8H3/t21-,24+,26-,30-,31+,32+,33+,34-;21-,23-,25-,30+,31+,32-,33+;18-,21+,23-,24-,29+,30+,31+,32-;18-,23-,24-,29+,30+,31+,32-;19-,22+,24-,28-,29+,30+,31+,32-/m00000/s1
InChIKeyHAZHGLDVFPDHBK-GMSKZRLUSA-N
MW2632.56 g/mol
LogP31.19
Rot. Bonds10

About (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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 (PubChem CID 158425370) has the molecular formula C163H219N5O24 and a molecular weight of 2632.56 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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
PubChem CID158425370
Molecular FormulaC163H219N5O24
Molecular Weight2632.56 g/mol
Exact Mass2630.61
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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
SMILES[C-]#[N+]C1=C(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]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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC(=O)[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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@](C)(CO)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@@](C)(COCOC)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)C[C@@H](O)[C@H]2C(C)(C)C1=O
InChIInChI=1S/C34H47NO6.C33H45NO3.C32H43NO5.C32H41NO5.C32H43NO5/c1-29(2)12-14-34(28(38)40-9)15-13-33(6)26(21(34)17-29)23(36)16-25-30(3)18-22(35-7)27(37)31(4,19-41-20-39-8)24(30)10-11-32(25,33)5;1-19-26(34-10)27(37)29(5,6)23-11-12-30(7)24(32(19,23)9)17-22(36)25-21-18-28(3,4)13-15-33(21,20(2)35)16-14-31(25,30)8;2*1-27(2)10-12-32(26(37)38-9)13-11-30(6)23(18(32)15-27)20(34)14-22-29(5)16-19(33-8)25(36)28(3,4)24(29)21(35)17-31(22,30)7;1-27(2)11-13-32(26(37)38-8)14-12-31(6)24(19(32)16-27)21(35)15-23-28(3)17-20(33-7)25(36)29(4,18-34)22(28)9-10-30(23,31)5/h16,18,21,24,26H,10-15,17,19-20H2,1-6,8-9H3;17,21,23,25H,11-16,18H2,1-9H3;14,16,18,21,23-24,35H,10-13,15,17H2,1-7,9H3;14,16,18,23-24H,10-13,15,17H2,1-7,9H3;15,17,19,22,24,34H,9-14,16,18H2,1-6,8H3/t21-,24+,26-,30-,31+,32+,33+,34-;21-,23-,25-,30+,31+,32-,33+;18-,21+,23-,24-,29+,30+,31+,32-;18-,23-,24-,29+,30+,31+,32-;19-,22+,24-,28-,29+,30+,31+,32-/m00000/s1
InChIKeyHAZHGLDVFPDHBK-GMSKZRLUSA-N
XLogP31.19
TPSA390.76 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002632.56
LogP ≤ 531.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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 with MolForge

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Launch Full Analysis

Related Compounds

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
methyl (4aS,6aR,6bS,9R,12aS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 145281576
methyl (4aS,6aR,6bS,9R,12aS,14aR,14bS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733284
methyl 11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 68662001
(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
[(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (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-decahydropicene-4a-carboxylate
CID 155791551
methyl (4aS,6aR,6bS,8aR,9R,12aR,14aR,14bS)-9-(acetyloxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9R,12aR,14aR,14bS)-9-(benzoyloxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-11-isocyano-9-(2-methoxyethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 157177827
methyl (4aS,6aR,6bS,8aR,9R,12aS)-9-(acetyloxymethyl)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733315
N-[2-[(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]-2-oxoethyl]-2-fluoroacetamide;(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-decahydropicene-4a-carbohydrazide;(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-decahydropicene-4a-carbonyl chloride;(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-decahydropicene-4a-carboxylic acid
CID 162228880
(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
methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 171835060

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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 158425370) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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 is [C-]#[N+]C1=C(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]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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC(=O)[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(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@](C)(CO)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@@](C)(COCOC)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)C[C@@H](O)[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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?
The InChIKey is HAZHGLDVFPDHBK-GMSKZRLUSA-N. The full InChI is InChI=1S/C34H47NO6.C33H45NO3.C32H43NO5.C32H41NO5.C32H43NO5/c1-29(2)12-14-34(28(38)40-9)15-13-33(6)26(21(34)17-29)23(36)16-25-30(3)18-22(35-7)27(37)31(4,19-41-20-39-8)24(30)10-11-32(25,33)5;1-19-26(34-10)27(37)29(5,6)23-11-12-30(7)24(32(19,23)9)17-22(36)25-21-18-28(3,4)13-15-33(21,20(2)35)16-14-31(25,30)8;2*1-27(2)10-12-32(26(37)38-9)13-11-30(6)23(18(32)15-27)20(34)14-22-29(5)16-19(33-8)25(36)28(3,4)24(29)21(35)17-31(22,30)7;1-27(2)11-13-32(26(37)38-8)14-12-31(6)24(19(32)16-27)21(35)15-23-28(3)17-20(33-7)25(36)29(4,18-34)22(28)9-10-30(23,31)5/h16,18,21,24,26H,10-15,17,19-20H2,1-6,8-9H3;17,21,23,25H,11-16,18H2,1-9H3;14,16,18,21,23-24,35H,10-13,15,17H2,1-7,9H3;14,16,18,23-24H,10-13,15,17H2,1-7,9H3;15,17,19,22,24,34H,9-14,16,18H2,1-6,8H3/t21-,24+,26-,30-,31+,32+,33+,34-;21-,23-,25-,30+,31+,32-,33+;18-,21+,23-,24-,29+,30+,31+,32-;18-,23-,24-,29+,30+,31+,32-;19-,22+,24-,28-,29+,30+,31+,32-/m00000/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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?
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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 has a molecular weight of 2632.56 g/mol, XLogP of 31.19, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-2-isocyano-1,4,4,6a,6b,11,11,14b-octamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,9S,12aR,14aR,14bS)-9-(hydroxymethyl)-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-8,10,14-trioxo-3,4,5,6,7,8a,14a,14b-octahydro-1H-picene-4a-carboxylate;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 is sourced from PubChem (CID 158425370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).