(Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid

C144H202O27 — CID 158618913

IUPAC(Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid
SMILESCC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CCC23C)C1(C)C.CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)C1=C(C(=O)O)CCC1.CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1C(=O)O.COC(=O)[C@@]1(C)CC[C@]2(C)CCC3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(=O)/C=C\C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H50O7.C37H52O7.C35H50O7.C34H50O6/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6;1-32(2)26-11-14-37(7)28(35(26,5)13-12-27(32)44-30(41)22-10-8-9-21(22)29(39)40)25(38)19-23-24-20-34(4,31(42)43)16-15-33(24,3)17-18-36(23,37)6;1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)42-27(39)10-9-26(37)38)23(36)19-21-22-20-32(4,29(40)41-8)16-15-31(22,3)17-18-34(21,35)6;1-20(35)17-26(37)40-25-10-11-32(6)24(29(25,2)3)9-12-34(8)27(32)23(36)18-21-22-19-31(5,28(38)39)14-13-30(22,4)15-16-33(21,34)7/h8-11,20,25,27-29H,12-19,21H2,1-7H3,(H,40,41)(H,43,44);19,24,26-28H,8-18,20H2,1-7H3,(H,39,40)(H,42,43);9-10,19,22,24-25,28H,11-18,20H2,1-8H3,(H,37,38);18,22,24-25,27H,9-17,19H2,1-8H3,(H,38,39)/b;;10-9-;/t25-,27?,28-,29?,34+,35-,36-,37?,38+;24-,26?,27-,28?,33+,34-,35-,36?,37+;22-,24?,25-,28?,31+,32-,33-,34?,35+;22-,24?,25-,27?,30+,31-,32-,33?,34+/m0000/s1
InChIKeyHXSZXMLZHNAIHH-OMQXKYGZSA-N
MW2365.17 g/mol
LogP29.14
Rot. Bonds16

About (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid

(Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid (PubChem CID 158618913) has the molecular formula C144H202O27 and a molecular weight of 2365.17 g/mol. Its IUPAC name is (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid.

Molecular Properties

Compound Name(Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid
PubChem CID158618913
Molecular FormulaC144H202O27
Molecular Weight2365.17 g/mol
Exact Mass2363.44
IUPAC Name(Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid
SMILESCC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CCC23C)C1(C)C.CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)C1=C(C(=O)O)CCC1.CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1C(=O)O.COC(=O)[C@@]1(C)CC[C@]2(C)CCC3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(=O)/C=C\C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H50O7.C37H52O7.C35H50O7.C34H50O6/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6;1-32(2)26-11-14-37(7)28(35(26,5)13-12-27(32)44-30(41)22-10-8-9-21(22)29(39)40)25(38)19-23-24-20-34(4,31(42)43)16-15-33(24,3)17-18-36(23,37)6;1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)42-27(39)10-9-26(37)38)23(36)19-21-22-20-32(4,29(40)41-8)16-15-31(22,3)17-18-34(21,35)6;1-20(35)17-26(37)40-25-10-11-32(6)24(29(25,2)3)9-12-34(8)27(32)23(36)18-21-22-19-31(5,28(38)39)14-13-30(22,4)15-16-33(21,34)7/h8-11,20,25,27-29H,12-19,21H2,1-7H3,(H,40,41)(H,43,44);19,24,26-28H,8-18,20H2,1-7H3,(H,39,40)(H,42,43);9-10,19,22,24-25,28H,11-18,20H2,1-8H3,(H,37,38);18,22,24-25,27H,9-17,19H2,1-8H3,(H,38,39)/b;;10-9-;/t25-,27?,28-,29?,34+,35-,36-,37?,38+;24-,26?,27-,28?,33+,34-,35-,36?,37+;22-,24?,25-,28?,31+,32-,33-,34?,35+;22-,24?,25-,27?,30+,31-,32-,33?,34+/m0000/s1
InChIKeyHXSZXMLZHNAIHH-OMQXKYGZSA-N
XLogP29.14
TPSA440.65 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms171
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002365.17
LogP ≤ 529.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid?
The IUPAC name of (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid (CID 158618913) is (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid.
What is the SMILES notation for (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid?
The canonical SMILES for (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid is CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CCC23C)C1(C)C.CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)C1=C(C(=O)O)CCC1.CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CCC43C)[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1C(=O)O.COC(=O)[C@@]1(C)CC[C@]2(C)CCC3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(=O)/C=C\C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid?
The InChIKey is HXSZXMLZHNAIHH-OMQXKYGZSA-N. The full InChI is InChI=1S/C38H50O7.C37H52O7.C35H50O7.C34H50O6/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6;1-32(2)26-11-14-37(7)28(35(26,5)13-12-27(32)44-30(41)22-10-8-9-21(22)29(39)40)25(38)19-23-24-20-34(4,31(42)43)16-15-33(24,3)17-18-36(23,37)6;1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)42-27(39)10-9-26(37)38)23(36)19-21-22-20-32(4,29(40)41-8)16-15-31(22,3)17-18-34(21,35)6;1-20(35)17-26(37)40-25-10-11-32(6)24(29(25,2)3)9-12-34(8)27(32)23(36)18-21-22-19-31(5,28(38)39)14-13-30(22,4)15-16-33(21,34)7/h8-11,20,25,27-29H,12-19,21H2,1-7H3,(H,40,41)(H,43,44);19,24,26-28H,8-18,20H2,1-7H3,(H,39,40)(H,42,43);9-10,19,22,24-25,28H,11-18,20H2,1-8H3,(H,37,38);18,22,24-25,27H,9-17,19H2,1-8H3,(H,38,39)/b;;10-9-;/t25-,27?,28-,29?,34+,35-,36-,37?,38+;24-,26?,27-,28?,33+,34-,35-,36?,37+;22-,24?,25-,28?,31+,32-,33-,34?,35+;22-,24?,25-,27?,30+,31-,32-,33?,34+/m0000/s1.
What are the key properties of (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid?
(Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid has a molecular weight of 2365.17 g/mol, XLogP of 29.14, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(3S,6aR,8aS,11S,12aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoic acid;(2S,4aS,6bR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxybenzoyl)oxy-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-carboxylic acid;(2S,4aS,6bR,10S,12aS,14bR)-10-(2-carboxycyclopentene-1-carbonyl)oxy-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-carboxylic acid is sourced from PubChem (CID 158618913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).