[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone

C40H46N2O3 — CID 4104463

IUPAC[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
InChIInChI=1S/C40H46N2O3/c1-27-9-8-20-39(2)35(18-21-40(39,45)26-42-22-19-33-32-12-6-7-13-36(32)41-37(33)25-42)31-17-15-28(23-30(43)16-14-27)24-34(31)38(44)29-10-4-3-5-11-29/h3-7,9-13,15,17,24,30,35,41,43,45H,8,14,16,18-23,25-26H2,1-2H3
InChIKeyPZQMRKMPVLUUQA-UHFFFAOYSA-N
MW602.82 g/mol
LogP7.50
Rot. Bonds4

About [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone

[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone (PubChem CID 4104463) has the molecular formula C40H46N2O3 and a molecular weight of 602.82 g/mol. Its IUPAC name is [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone.

Molecular Properties

Compound Name[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
PubChem CID4104463
Molecular FormulaC40H46N2O3
Molecular Weight602.82 g/mol
Exact Mass602.35
IUPAC Name[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
InChIInChI=1S/C40H46N2O3/c1-27-9-8-20-39(2)35(18-21-40(39,45)26-42-22-19-33-32-12-6-7-13-36(32)41-37(33)25-42)31-17-15-28(23-30(43)16-14-27)24-34(31)38(44)29-10-4-3-5-11-29/h3-7,9-13,15,17,24,30,35,41,43,45H,8,14,16,18-23,25-26H2,1-2H3
InChIKeyPZQMRKMPVLUUQA-UHFFFAOYSA-N
XLogP7.50
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone with MolForge

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Related Compounds

(3,4-Difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 4104464
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 4104586
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 4105230
(3,4-Difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 5143560
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 5143562
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 5154344
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6667550
(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 6725157
2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 6725164
(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725490
[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6725493
2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 6725499

Frequently Asked Questions

What is the IUPAC name of [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The IUPAC name of [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone (CID 4104463) is [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone.
What is the SMILES notation for [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The canonical SMILES for [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone is CC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1.
What is the InChIKey of [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
The InChIKey is PZQMRKMPVLUUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O3/c1-27-9-8-20-39(2)35(18-21-40(39,45)26-42-22-19-33-32-12-6-7-13-36(32)41-37(33)25-42)31-17-15-28(23-30(43)16-14-27)24-34(31)38(44)29-10-4-3-5-11-29/h3-7,9-13,15,17,24,30,35,41,43,45H,8,14,16,18-23,25-26H2,1-2H3.
What are the key properties of [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone?
[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone has a molecular weight of 602.82 g/mol, XLogP of 7.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone is sourced from PubChem (CID 4104463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).