lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide

C129H205I2LiO16 — CID 161402164

IUPAClithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide
SMILESCOC(=O)C12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](C)C(O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)C12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](C)C5OC(C)(C)OC[C@]5(C)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC(I)C(O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC5OC5[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.[I-].[Li+]
InChIInChI=1S/C35H56O4.C32H52O4.C31H49IO4.C31H48O4.HI.Li/c1-21-13-16-35(29(36)37-10)18-17-33(8)24(27(35)23(21)3)11-12-26-31(6)19-22(2)28-32(7,20-38-30(4,5)39-28)25(31)14-15-34(26,33)9;1-19-11-14-32(27(35)36-8)16-15-30(6)22(25(32)21(19)3)9-10-24-28(4)17-20(2)26(34)29(5,18-33)23(28)12-13-31(24,30)7;1-18-10-13-31(26(35)36-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21(32)25(34)28(4,17-33)22(27)11-12-30(23,29)6;1-18-10-13-31(26(33)34-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21-25(35-21)28(4,17-32)22(27)11-12-30(23,29)6;;/h11,21-23,25-28H,12-20H2,1-10H3;9,19-21,23-26,33-34H,10-18H2,1-8H3;8,18-19,21-25,33-34H,9-17H2,1-7H3;8,18-19,21-25,32H,9-17H2,1-7H3;1H;/q;;;;;+1/p-1/t21-,22-,23+,25?,26?,27?,28?,31+,32-,33-,34-,35?;19-,20-,21+,23?,24?,25?,26?,28+,29-,30-,31-,32?;2*18-,19+,21?,22?,23?,24?,25?,27+,28-,29-,30-,31+;;/m1111../s1
InChIKeyVUJJMWFMUSRJBO-BRRNGQIPSA-M
MW2272.79 g/mol
LogP21.33
Rot. Bonds7

About lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide

lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide (PubChem CID 161402164) has the molecular formula C129H205I2LiO16 and a molecular weight of 2272.79 g/mol. Its IUPAC name is lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide.

Molecular Properties

Compound Namelithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide
PubChem CID161402164
Molecular FormulaC129H205I2LiO16
Molecular Weight2272.79 g/mol
Exact Mass2271.35
IUPAC Namelithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide
SMILESCOC(=O)C12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](C)C(O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)C12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](C)C5OC(C)(C)OC[C@]5(C)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC(I)C(O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC5OC5[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.[I-].[Li+]
InChIInChI=1S/C35H56O4.C32H52O4.C31H49IO4.C31H48O4.HI.Li/c1-21-13-16-35(29(36)37-10)18-17-33(8)24(27(35)23(21)3)11-12-26-31(6)19-22(2)28-32(7,20-38-30(4,5)39-28)25(31)14-15-34(26,33)9;1-19-11-14-32(27(35)36-8)16-15-30(6)22(25(32)21(19)3)9-10-24-28(4)17-20(2)26(34)29(5,18-33)23(28)12-13-31(24,30)7;1-18-10-13-31(26(35)36-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21(32)25(34)28(4,17-33)22(27)11-12-30(23,29)6;1-18-10-13-31(26(33)34-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21-25(35-21)28(4,17-32)22(27)11-12-30(23,29)6;;/h11,21-23,25-28H,12-20H2,1-10H3;9,19-21,23-26,33-34H,10-18H2,1-8H3;8,18-19,21-25,33-34H,9-17H2,1-7H3;8,18-19,21-25,32H,9-17H2,1-7H3;1H;/q;;;;;+1/p-1/t21-,22-,23+,25?,26?,27?,28?,31+,32-,33-,34-,35?;19-,20-,21+,23?,24?,25?,26?,28+,29-,30-,31-,32?;2*18-,19+,21?,22?,23?,24?,25?,27+,28-,29-,30-,31+;;/m1111../s1
InChIKeyVUJJMWFMUSRJBO-BRRNGQIPSA-M
XLogP21.33
TPSA237.34 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002272.79
LogP ≤ 521.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide 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

methyl (1R,2S,5S,8R,9S,15R)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate
CID 90951714
(2R,4R,5R,10S,14R,15S,18S,21R,22S)-4-hydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
CID 159289213
methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate
CID 59928370
11-acetyloxy-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 74985517
methyl (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 165342566
(4aS,6aS,6bR,9R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146156305
methyl (1S,2R,4aS,6aR,6aS,6bR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 91191625
(1R,2R,4aR,6aS,6aR,6bS,8aS,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 163077775
(1S,2R,4aS,6aS,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 94612338
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 52982847
(4aS,6aS,6bR,9S,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 146157192
methyl (1S,2R,4aS,6aS,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 162964468

Frequently Asked Questions

What is the IUPAC name of lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide?
The IUPAC name of lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide (CID 161402164) is lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide.
What is the SMILES notation for lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide?
The canonical SMILES for lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide is COC(=O)C12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](C)C(O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)C12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](C)C5OC(C)(C)OC[C@]5(C)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC(I)C(O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC5OC5[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.[I-].[Li+].
What is the InChIKey of lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide?
The InChIKey is VUJJMWFMUSRJBO-BRRNGQIPSA-M. The full InChI is InChI=1S/C35H56O4.C32H52O4.C31H49IO4.C31H48O4.HI.Li/c1-21-13-16-35(29(36)37-10)18-17-33(8)24(27(35)23(21)3)11-12-26-31(6)19-22(2)28-32(7,20-38-30(4,5)39-28)25(31)14-15-34(26,33)9;1-19-11-14-32(27(35)36-8)16-15-30(6)22(25(32)21(19)3)9-10-24-28(4)17-20(2)26(34)29(5,18-33)23(28)12-13-31(24,30)7;1-18-10-13-31(26(35)36-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21(32)25(34)28(4,17-33)22(27)11-12-30(23,29)6;1-18-10-13-31(26(33)34-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21-25(35-21)28(4,17-32)22(27)11-12-30(23,29)6;;/h11,21-23,25-28H,12-20H2,1-10H3;9,19-21,23-26,33-34H,10-18H2,1-8H3;8,18-19,21-25,33-34H,9-17H2,1-7H3;8,18-19,21-25,32H,9-17H2,1-7H3;1H;/q;;;;;+1/p-1/t21-,22-,23+,25?,26?,27?,28?,31+,32-,33-,34-,35?;19-,20-,21+,23?,24?,25?,26?,28+,29-,30-,31-,32?;2*18-,19+,21?,22?,23?,24?,25?,27+,28-,29-,30-,31+;;/m1111../s1.
What are the key properties of lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide?
lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide has a molecular weight of 2272.79 g/mol, XLogP of 21.33, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl (1S,2R,4aS,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-11-iodo-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1S,2R,6aS,6bR,9S,11R,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,11,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate;methyl (1R,2S,5S,8R,9S,15R,20S)-20-(hydroxymethyl)-1,2,8,9,15,20-hexamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate;methyl (2R,4R,10S,14R,15S,21R,22S)-2,4,7,7,10,14,15,21,22-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate;iodide is sourced from PubChem (CID 161402164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).