(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene

C150H214O24 — CID 165109156

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene
SMILESCC=C(C)C.CCOC(C)=O.C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H50O6.C37H52O5.C37H50O5.C30H44O6.C5H10.C4H8O2/c1-32-16-17-33(2,31(42)43-22-23-10-8-7-9-11-23)21-25(32)24-20-26(38)29-34(3)14-13-28(39)37(6,30(40)41)27(34)12-15-36(29,5)35(24,4)19-18-32;2*1-32-16-17-33(2,31(41)42-22-24-10-8-7-9-11-24)21-26(32)25-20-27(39)30-34(3)14-13-29(40)35(4,23-38)28(34)12-15-37(30,6)36(25,5)19-18-32;1-25-11-12-26(2,23(33)34)16-18(25)17-15-19(31)22-27(3)9-8-21(32)30(6,24(35)36)20(27)7-10-29(22,5)28(17,4)14-13-25;1-4-5(2)3;1-3-6-4(2)5/h7-11,20,25,27-29,39H,12-19,21-22H2,1-6H3,(H,40,41);7-11,20,26,28-30,38,40H,12-19,21-23H2,1-6H3;7-11,20,23,26,28-30,40H,12-19,21-22H2,1-6H3;15,18,20-22,32H,7-14,16H2,1-6H3,(H,33,34)(H,35,36);4H,1-3H3;3H2,1-2H3/t25-,27+,28-,29+,32+,33-,34-,35+,36+,37-;2*26-,28+,29-,30+,32+,33-,34-,35-,36+,37+;18-,20+,21-,22+,25+,26-,27-,28+,29+,30-;;/m0000../s1
InChIKeyZQSDFCHEDUFKSA-URFDGGRCSA-N
MW2401.34 g/mol
LogP29.45
Rot. Bonds15

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene (PubChem CID 165109156) has the molecular formula C150H214O24 and a molecular weight of 2401.34 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene
PubChem CID165109156
Molecular FormulaC150H214O24
Molecular Weight2401.34 g/mol
Exact Mass2399.55
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene
SMILESCC=C(C)C.CCOC(C)=O.C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H50O6.C37H52O5.C37H50O5.C30H44O6.C5H10.C4H8O2/c1-32-16-17-33(2,31(42)43-22-23-10-8-7-9-11-23)21-25(32)24-20-26(38)29-34(3)14-13-28(39)37(6,30(40)41)27(34)12-15-36(29,5)35(24,4)19-18-32;2*1-32-16-17-33(2,31(41)42-22-24-10-8-7-9-11-24)21-26(32)25-20-27(39)30-34(3)14-13-29(40)35(4,23-38)28(34)12-15-37(30,6)36(25,5)19-18-32;1-25-11-12-26(2,23(33)34)16-18(25)17-15-19(31)22-27(3)9-8-21(32)30(6,24(35)36)20(27)7-10-29(22,5)28(17,4)14-13-25;1-4-5(2)3;1-3-6-4(2)5/h7-11,20,25,27-29,39H,12-19,21-22H2,1-6H3,(H,40,41);7-11,20,26,28-30,38,40H,12-19,21-23H2,1-6H3;7-11,20,23,26,28-30,40H,12-19,21-22H2,1-6H3;15,18,20-22,32H,7-14,16H2,1-6H3,(H,33,34)(H,35,36);4H,1-3H3;3H2,1-2H3/t25-,27+,28-,29+,32+,33-,34-,35+,36+,37-;2*26-,28+,29-,30+,32+,33-,34-,35-,36+,37+;18-,20+,21-,22+,25+,26-,27-,28+,29+,30-;;/m0000../s1
InChIKeyZQSDFCHEDUFKSA-URFDGGRCSA-N
XLogP29.45
TPSA403.60 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002401.34
LogP ≤ 529.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene 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

benzyl (2S,6aR,6aS,8aR,9S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 142548269
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 174159119
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 57182521
benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10E,12aS)-10-hydroxyimino-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 142548302
ethyl (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 71091041
benzyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylate
CID 160910388
benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
CID 50939530
(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-(2-methoxy-2-oxoethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3-carboxylic acid
CID 175952393
(6aR,6bS,8aS,11S,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-phenylmethoxycarbonyl-4a,5,6,7,8,9,10,12,12a,14a-decahydro-1H-picene-3-carboxylic acid
CID 138502187
(3S,6aR,6bS,8aR,12aS,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 69024746
(3R,4R,4aR,6aR,6bS,8aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 44545003
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 138502269

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene (CID 165109156) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene is CC=C(C)C.CCOC(C)=O.C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1.C[C@]1(C(=O)OCc2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene?
The InChIKey is ZQSDFCHEDUFKSA-URFDGGRCSA-N. The full InChI is InChI=1S/C37H50O6.C37H52O5.C37H50O5.C30H44O6.C5H10.C4H8O2/c1-32-16-17-33(2,31(42)43-22-23-10-8-7-9-11-23)21-25(32)24-20-26(38)29-34(3)14-13-28(39)37(6,30(40)41)27(34)12-15-36(29,5)35(24,4)19-18-32;2*1-32-16-17-33(2,31(41)42-22-24-10-8-7-9-11-24)21-26(32)25-20-27(39)30-34(3)14-13-29(40)35(4,23-38)28(34)12-15-37(30,6)36(25,5)19-18-32;1-25-11-12-26(2,23(33)34)16-18(25)17-15-19(31)22-27(3)9-8-21(32)30(6,24(35)36)20(27)7-10-29(22,5)28(17,4)14-13-25;1-4-5(2)3;1-3-6-4(2)5/h7-11,20,25,27-29,39H,12-19,21-22H2,1-6H3,(H,40,41);7-11,20,26,28-30,38,40H,12-19,21-23H2,1-6H3;7-11,20,23,26,28-30,40H,12-19,21-22H2,1-6H3;15,18,20-22,32H,7-14,16H2,1-6H3,(H,33,34)(H,35,36);4H,1-3H3;3H2,1-2H3/t25-,27+,28-,29+,32+,33-,34-,35+,36+,37-;2*26-,28+,29-,30+,32+,33-,34-,35-,36+,37+;18-,20+,21-,22+,25+,26-,27-,28+,29+,30-;;/m0000../s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene?
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene has a molecular weight of 2401.34 g/mol, XLogP of 29.45, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid;(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-11-phenylmethoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-9-formyl-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;benzyl (2S,4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;ethyl acetate;2-methylbut-2-ene is sourced from PubChem (CID 165109156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).