(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C156H189N5O20 — CID 160543329

IUPAC(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCC1(C)[C@H](O)CC[C@@]2(C)Oc3c(O)cc(/C=C/c4cc(O)c5cc[nH]c5c4)cc3C[C@H]12.COc1cc(/C=C/c2cc(O)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(O)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(OC)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(OC)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C38H49NO4.C37H47NO4.C28H33NO4.C27H31NO4.C26H29NO4/c1-24(2)10-9-11-25(3)12-15-28-23-39-30-19-27(20-31(41-7)35(28)30)14-13-26-18-29-22-33-37(4,5)34(40)16-17-38(33,6)43-36(29)32(21-26)42-8;1-23(2)9-8-10-24(3)11-14-27-22-38-29-18-26(19-30(39)34(27)29)13-12-25-17-28-21-32-36(4,5)33(40)15-16-37(32,6)42-35(28)31(20-25)41-7;1-27(2)24-16-19-12-17(6-7-18-13-21-20(9-11-29-21)22(14-18)31-4)15-23(32-5)26(19)33-28(24,3)10-8-25(27)30;1-26(2)23-15-18-11-16(5-6-17-12-20-19(8-10-28-20)21(29)13-17)14-22(31-4)25(18)32-27(23,3)9-7-24(26)30;1-25(2)22-14-17-10-15(4-5-16-11-19-18(7-9-27-19)20(28)12-16)13-21(29)24(17)31-26(22,3)8-6-23(25)30/h10,12-14,18-21,23,33-34,39-40H,9,11,15-17,22H2,1-8H3;9,11-13,17-20,22,32-33,38-40H,8,10,14-16,21H2,1-7H3;6-7,9,11-15,24-25,29-30H,8,10,16H2,1-5H3;5-6,8,10-14,23-24,28-30H,7,9,15H2,1-4H3;4-5,7,9-13,22-23,27-30H,6,8,14H2,1-3H3/b14-13+,25-12+;13-12+,24-11+;7-6+;6-5+;5-4+/t33-,34-,38-;32-,33-,37-;24-,25-,28-;23-,24-,27-;22-,23-,26-/m11111/s1
InChIKeyQXBVIXMDYSKPFL-YIYJCEDCSA-N
MW2454.24 g/mol
LogP34.49
Rot. Bonds26

About (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 160543329) has the molecular formula C156H189N5O20 and a molecular weight of 2454.24 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

Compound Name(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
PubChem CID160543329
Molecular FormulaC156H189N5O20
Molecular Weight2454.24 g/mol
Exact Mass2452.39
IUPAC Name(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCC1(C)[C@H](O)CC[C@@]2(C)Oc3c(O)cc(/C=C/c4cc(O)c5cc[nH]c5c4)cc3C[C@H]12.COc1cc(/C=C/c2cc(O)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(O)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(OC)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(OC)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C38H49NO4.C37H47NO4.C28H33NO4.C27H31NO4.C26H29NO4/c1-24(2)10-9-11-25(3)12-15-28-23-39-30-19-27(20-31(41-7)35(28)30)14-13-26-18-29-22-33-37(4,5)34(40)16-17-38(33,6)43-36(29)32(21-26)42-8;1-23(2)9-8-10-24(3)11-14-27-22-38-29-18-26(19-30(39)34(27)29)13-12-25-17-28-21-32-36(4,5)33(40)15-16-37(32,6)42-35(28)31(20-25)41-7;1-27(2)24-16-19-12-17(6-7-18-13-21-20(9-11-29-21)22(14-18)31-4)15-23(32-5)26(19)33-28(24,3)10-8-25(27)30;1-26(2)23-15-18-11-16(5-6-17-12-20-19(8-10-28-20)21(29)13-17)14-22(31-4)25(18)32-27(23,3)9-7-24(26)30;1-25(2)22-14-17-10-15(4-5-16-11-19-18(7-9-27-19)20(28)12-16)13-21(29)24(17)31-26(22,3)8-6-23(25)30/h10,12-14,18-21,23,33-34,39-40H,9,11,15-17,22H2,1-8H3;9,11-13,17-20,22,32-33,38-40H,8,10,14-16,21H2,1-7H3;6-7,9,11-15,24-25,29-30H,8,10,16H2,1-5H3;5-6,8,10-14,23-24,28-30H,7,9,15H2,1-4H3;4-5,7,9-13,22-23,27-30H,6,8,14H2,1-3H3/b14-13+,25-12+;13-12+,24-11+;7-6+;6-5+;5-4+/t33-,34-,38-;32-,33-,37-;24-,25-,28-;23-,24-,27-;22-,23-,26-/m11111/s1
InChIKeyQXBVIXMDYSKPFL-YIYJCEDCSA-N
XLogP34.49
TPSA362.55 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002454.24
LogP ≤ 534.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 160543329) is (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.
What is the SMILES notation for (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The canonical SMILES for (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is CC1(C)[C@H](O)CC[C@@]2(C)Oc3c(O)cc(/C=C/c4cc(O)c5cc[nH]c5c4)cc3C[C@H]12.COc1cc(/C=C/c2cc(O)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(O)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(OC)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.COc1cc(/C=C/c2cc(OC)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.
What is the InChIKey of (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The InChIKey is QXBVIXMDYSKPFL-YIYJCEDCSA-N. The full InChI is InChI=1S/C38H49NO4.C37H47NO4.C28H33NO4.C27H31NO4.C26H29NO4/c1-24(2)10-9-11-25(3)12-15-28-23-39-30-19-27(20-31(41-7)35(28)30)14-13-26-18-29-22-33-37(4,5)34(40)16-17-38(33,6)43-36(29)32(21-26)42-8;1-23(2)9-8-10-24(3)11-14-27-22-38-29-18-26(19-30(39)34(27)29)13-12-25-17-28-21-32-36(4,5)33(40)15-16-37(32,6)42-35(28)31(20-25)41-7;1-27(2)24-16-19-12-17(6-7-18-13-21-20(9-11-29-21)22(14-18)31-4)15-23(32-5)26(19)33-28(24,3)10-8-25(27)30;1-26(2)23-15-18-11-16(5-6-17-12-20-19(8-10-28-20)21(29)13-17)14-22(31-4)25(18)32-27(23,3)9-7-24(26)30;1-25(2)22-14-17-10-15(4-5-16-11-19-18(7-9-27-19)20(28)12-16)13-21(29)24(17)31-26(22,3)8-6-23(25)30/h10,12-14,18-21,23,33-34,39-40H,9,11,15-17,22H2,1-8H3;9,11-13,17-20,22,32-33,38-40H,8,10,14-16,21H2,1-7H3;6-7,9,11-15,24-25,29-30H,8,10,16H2,1-5H3;5-6,8,10-14,23-24,28-30H,7,9,15H2,1-4H3;4-5,7,9-13,22-23,27-30H,6,8,14H2,1-3H3/b14-13+,25-12+;13-12+,24-11+;7-6+;6-5+;5-4+/t33-,34-,38-;32-,33-,37-;24-,25-,28-;23-,24-,27-;22-,23-,26-/m11111/s1.
What are the key properties of (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 2454.24 g/mol, XLogP of 34.49, 26 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;(2R,4aR,9aR)-7-[(E)-2-(4-hydroxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-indol-4-ol;6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol;(2R,4aR,9aR)-5-methoxy-7-[(E)-2-(4-methoxy-1H-indol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 160543329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).