(1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol

C104H107FN10O12 — CID 159635351

IUPAC(1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol
SMILESCOc1c(O)ccc2c1CN1CCc3c([nH]c4cc(C)ccc34)[C@@H]1C2.COc1c(O)ccc2c1CN1CCc3c([nH]c4ccc(C)cc34)[C@@H]1C2.COc1c(O)ccc2c1CN1CCc3c([nH]c4ccc(F)cc34)[C@@H]1C2.COc1ccc2[nH]c3c(c2c1)CCN1Cc2c(ccc(O)c2OC)C[C@@H]31.COc1ccc2c3c([nH]c2c1)[C@@H]1Cc2ccc(O)c(OC)c2CN1CC3
InChIInChI=1S/2C21H22N2O3.2C21H22N2O2.C20H19FN2O2/c1-25-13-4-5-17-15(10-13)14-7-8-23-11-16-12(9-18(23)20(14)22-17)3-6-19(24)21(16)26-2;1-25-13-4-5-14-15-7-8-23-11-16-12(3-6-19(24)21(16)26-2)9-18(23)20(15)22-17(14)10-13;1-12-3-5-17-15(9-12)14-7-8-23-11-16-13(10-18(23)20(14)22-17)4-6-19(24)21(16)25-2;1-12-3-5-14-15-7-8-23-11-16-13(4-6-19(24)21(16)25-2)10-18(23)20(15)22-17(14)9-12;1-25-20-15-10-23-7-6-13-14-9-12(21)3-4-16(14)22-19(13)17(23)8-11(15)2-5-18(20)24/h2*3-6,10,18,22,24H,7-9,11H2,1-2H3;2*3-6,9,18,22,24H,7-8,10-11H2,1-2H3;2-5,9,17,22,24H,6-8,10H2,1H3/t4*18-;17-/m00000/s1
InChIKeyMPRAYXQNKDRWLE-CJEBATJXSA-N
MW1708.06 g/mol
LogP18.46
Rot. Bonds7

About (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol

(1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol (PubChem CID 159635351) has the molecular formula C104H107FN10O12 and a molecular weight of 1708.06 g/mol. Its IUPAC name is (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol.

Molecular Properties

Compound Name(1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol
PubChem CID159635351
Molecular FormulaC104H107FN10O12
Molecular Weight1708.06 g/mol
Exact Mass1706.81
IUPAC Name(1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol
SMILESCOc1c(O)ccc2c1CN1CCc3c([nH]c4cc(C)ccc34)[C@@H]1C2.COc1c(O)ccc2c1CN1CCc3c([nH]c4ccc(C)cc34)[C@@H]1C2.COc1c(O)ccc2c1CN1CCc3c([nH]c4ccc(F)cc34)[C@@H]1C2.COc1ccc2[nH]c3c(c2c1)CCN1Cc2c(ccc(O)c2OC)C[C@@H]31.COc1ccc2c3c([nH]c2c1)[C@@H]1Cc2ccc(O)c(OC)c2CN1CC3
InChIInChI=1S/2C21H22N2O3.2C21H22N2O2.C20H19FN2O2/c1-25-13-4-5-17-15(10-13)14-7-8-23-11-16-12(9-18(23)20(14)22-17)3-6-19(24)21(16)26-2;1-25-13-4-5-14-15-7-8-23-11-16-12(3-6-19(24)21(16)26-2)9-18(23)20(15)22-17(14)10-13;1-12-3-5-17-15(9-12)14-7-8-23-11-16-13(10-18(23)20(14)22-17)4-6-19(24)21(16)25-2;1-12-3-5-14-15-7-8-23-11-16-13(4-6-19(24)21(16)25-2)10-18(23)20(15)22-17(14)9-12;1-25-20-15-10-23-7-6-13-14-9-12(21)3-4-16(14)22-19(13)17(23)8-11(15)2-5-18(20)24/h2*3-6,10,18,22,24H,7-9,11H2,1-2H3;2*3-6,9,18,22,24H,7-8,10-11H2,1-2H3;2-5,9,17,22,24H,6-8,10H2,1H3/t4*18-;17-/m00000/s1
InChIKeyMPRAYXQNKDRWLE-CJEBATJXSA-N
XLogP18.46
TPSA260.91 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001708.06
LogP ≤ 518.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol with MolForge

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Related Compounds

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CID 159141055
(E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
CID 160601900
(E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
CID 160719028
(E)-4-[3,5-difluoro-4-[(3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
CID 160719031
(E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
CID 160719035
(E)-4-[3,5-difluoro-4-[7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-7-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
CID 162117084
8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3-methyl-8-(trifluoromethoxy)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
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6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-methoxy-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;7-methoxy-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-methoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;8-methyl-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-phenylmethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
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4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine
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2,3-dimethyl-1H-indole-5,6-diol;1H-indole-5,6-diol;1H-indol-4-ol;1H-indol-5-ol;1H-indol-6-ol;5-methoxy-1H-indol-6-ol;2-methyl-1H-indole-5,6-diol;3-methyl-1H-indole-5,6-diol
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Frequently Asked Questions

What is the IUPAC name of (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol?
The IUPAC name of (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol (CID 159635351) is (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol.
What is the SMILES notation for (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol?
The canonical SMILES for (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol is COc1c(O)ccc2c1CN1CCc3c([nH]c4cc(C)ccc34)[C@@H]1C2.COc1c(O)ccc2c1CN1CCc3c([nH]c4ccc(C)cc34)[C@@H]1C2.COc1c(O)ccc2c1CN1CCc3c([nH]c4ccc(F)cc34)[C@@H]1C2.COc1ccc2[nH]c3c(c2c1)CCN1Cc2c(ccc(O)c2OC)C[C@@H]31.COc1ccc2c3c([nH]c2c1)[C@@H]1Cc2ccc(O)c(OC)c2CN1CC3.
What is the InChIKey of (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol?
The InChIKey is MPRAYXQNKDRWLE-CJEBATJXSA-N. The full InChI is InChI=1S/2C21H22N2O3.2C21H22N2O2.C20H19FN2O2/c1-25-13-4-5-17-15(10-13)14-7-8-23-11-16-12(9-18(23)20(14)22-17)3-6-19(24)21(16)26-2;1-25-13-4-5-14-15-7-8-23-11-16-12(3-6-19(24)21(16)26-2)9-18(23)20(15)22-17(14)10-13;1-12-3-5-17-15(9-12)14-7-8-23-11-16-13(10-18(23)20(14)22-17)4-6-19(24)21(16)25-2;1-12-3-5-14-15-7-8-23-11-16-13(4-6-19(24)21(16)25-2)10-18(23)20(15)22-17(14)9-12;1-25-20-15-10-23-7-6-13-14-9-12(21)3-4-16(14)22-19(13)17(23)8-11(15)2-5-18(20)24/h2*3-6,10,18,22,24H,7-9,11H2,1-2H3;2*3-6,9,18,22,24H,7-8,10-11H2,1-2H3;2-5,9,17,22,24H,6-8,10H2,1H3/t4*18-;17-/m00000/s1.
What are the key properties of (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol?
(1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol has a molecular weight of 1708.06 g/mol, XLogP of 18.46, 7 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol is sourced from PubChem (CID 159635351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).