(4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate

C161H231N7O22 — CID 160995470

IUPAC(4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=NO)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)COC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)N[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)OC4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(O)OC4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C33H47NO4.2C32H46N2O4.C32H47NO5.C32H45NO5/c1-28(2)12-14-33(25(36)19-38-9)15-13-32(7)26(20(33)17-28)22(35)16-24-30(5)18-21(34-8)27(37)29(3,4)23(30)10-11-31(24,32)6;1-27(2)12-14-32(26(37)38-9)15-13-31(7)24(19(32)17-27)34-23(35)16-22-29(5)18-20(33-8)25(36)28(3,4)21(29)10-11-30(22,31)6;1-27(2)12-14-32(26(36)38-9)15-13-31(7)24(19(32)17-27)20(34-37)16-23-29(5)18-21(33-8)25(35)28(3,4)22(29)10-11-30(23,31)6;2*1-27(2)12-14-32(26(36)37-9)15-13-31(7)25(19(32)17-27)38-23(34)16-22-29(5)18-20(33-8)24(35)28(3,4)21(29)10-11-30(22,31)6/h18,20,23-24,26H,10-17,19H2,1-7,9H3;18-19,21-22,24H,10-17H2,1-7,9H3,(H,34,35);18-19,22-24,37H,10-17H2,1-7,9H3;18-19,21-23,25,34H,10-17H2,1-7,9H3;18-19,21-22,25H,10-17H2,1-7,9H3/t20-,23-,24+,26?,30-,31+,32+,33-;19-,21-,22+,24+,29-,30+,31+,32-;19-,22-,23+,24-,29-,30+,31+,32-;19-,21-,22+,23?,25?,29-,30+,31+,32-;19-,21-,22+,25?,29-,30+,31+,32-/m00000/s1
InChIKeyTVEMQADWVADEMC-OKXRKYQUSA-N
MW2616.65 g/mol
LogP32.91
Rot. Bonds7

About (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate

(4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate (PubChem CID 160995470) has the molecular formula C161H231N7O22 and a molecular weight of 2616.65 g/mol. Its IUPAC name is (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate.

Molecular Properties

Compound Name(4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate
PubChem CID160995470
Molecular FormulaC161H231N7O22
Molecular Weight2616.65 g/mol
Exact Mass2614.72
IUPAC Name(4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=NO)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)COC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)N[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)OC4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(O)OC4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C33H47NO4.2C32H46N2O4.C32H47NO5.C32H45NO5/c1-28(2)12-14-33(25(36)19-38-9)15-13-32(7)26(20(33)17-28)22(35)16-24-30(5)18-21(34-8)27(37)29(3,4)23(30)10-11-31(24,32)6;1-27(2)12-14-32(26(37)38-9)15-13-31(7)24(19(32)17-27)34-23(35)16-22-29(5)18-20(33-8)25(36)28(3,4)21(29)10-11-30(22,31)6;1-27(2)12-14-32(26(36)38-9)15-13-31(7)24(19(32)17-27)20(34-37)16-23-29(5)18-21(33-8)25(35)28(3,4)22(29)10-11-30(23,31)6;2*1-27(2)12-14-32(26(36)37-9)15-13-31(7)25(19(32)17-27)38-23(34)16-22-29(5)18-20(33-8)24(35)28(3,4)21(29)10-11-30(22,31)6/h18,20,23-24,26H,10-17,19H2,1-7,9H3;18-19,21-22,24H,10-17H2,1-7,9H3,(H,34,35);18-19,22-24,37H,10-17H2,1-7,9H3;18-19,21-23,25,34H,10-17H2,1-7,9H3;18-19,21-22,25H,10-17H2,1-7,9H3/t20-,23-,24+,26?,30-,31+,32+,33-;19-,21-,22+,24+,29-,30+,31+,32-;19-,22-,23+,24-,29-,30+,31+,32-;19-,21-,22+,23?,25?,29-,30+,31+,32-;19-,21-,22+,25?,29-,30+,31+,32-/m00000/s1
InChIKeyTVEMQADWVADEMC-OKXRKYQUSA-N
XLogP32.91
TPSA373.17 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds7
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002616.65
LogP ≤ 532.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
CID 123806204
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-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-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-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-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 159272572
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-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;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 160620027
methyl (1R,2S,5S,15R,16R,21R)-18-cyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate
CID 46184213
ethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 159483655
1-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-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]-3-methylurea;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-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-carbonyl azide
CID 158565316
N-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-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]-2,2,2-trifluoroacetamide
CID 59203276
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-butyl-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 58456527
2,2,2-trifluoroethyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458423
(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
bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 167625609
(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 147072186

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate?
The IUPAC name of (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate (CID 160995470) is (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate.
What is the SMILES notation for (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate?
The canonical SMILES for (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=NO)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)COC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)N[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)OC4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(O)OC4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate?
The InChIKey is TVEMQADWVADEMC-OKXRKYQUSA-N. The full InChI is InChI=1S/C33H47NO4.2C32H46N2O4.C32H47NO5.C32H45NO5/c1-28(2)12-14-33(25(36)19-38-9)15-13-32(7)26(20(33)17-28)22(35)16-24-30(5)18-21(34-8)27(37)29(3,4)23(30)10-11-31(24,32)6;1-27(2)12-14-32(26(37)38-9)15-13-31(7)24(19(32)17-27)34-23(35)16-22-29(5)18-20(33-8)25(36)28(3,4)21(29)10-11-30(22,31)6;1-27(2)12-14-32(26(36)38-9)15-13-31(7)24(19(32)17-27)20(34-37)16-23-29(5)18-21(33-8)25(35)28(3,4)22(29)10-11-30(23,31)6;2*1-27(2)12-14-32(26(36)37-9)15-13-31(7)25(19(32)17-27)38-23(34)16-22-29(5)18-20(33-8)24(35)28(3,4)21(29)10-11-30(22,31)6/h18,20,23-24,26H,10-17,19H2,1-7,9H3;18-19,21-22,24H,10-17H2,1-7,9H3,(H,34,35);18-19,22-24,37H,10-17H2,1-7,9H3;18-19,21-23,25,34H,10-17H2,1-7,9H3;18-19,21-22,25H,10-17H2,1-7,9H3/t20-,23-,24+,26?,30-,31+,32+,33-;19-,21-,22+,24+,29-,30+,31+,32-;19-,22-,23+,24-,29-,30+,31+,32-;19-,21-,22+,23?,25?,29-,30+,31+,32-;19-,21-,22+,25?,29-,30+,31+,32-/m00000/s1.
What are the key properties of (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate?
(4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate has a molecular weight of 2616.65 g/mol, XLogP of 32.91, 7 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(2-methoxyacetyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-14-hydroxyimino-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-13-hydroxy-18-isocyano-1,2,8,8,16,20,20-heptamethyl-19-oxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,11R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate;methyl (1R,2S,5S,10R,15R,16R,21R)-18-isocyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate is sourced from PubChem (CID 160995470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).