[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

C41H45F3N2O3 — CID 5143562

IUPAC[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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C41H45F3N2O3/c1-36-14-10-27(47)21-38(36)17-18-40(30(22-38)35(48)25-6-5-7-26(20-25)41(42,43)44)33(36)11-15-37(2)34(40)12-16-39(37,49)24-46-19-13-29-28-8-3-4-9-31(28)45-32(29)23-46/h3-9,17-18,20,22,27,33-34,45,47,49H,10-16,19,21,23-24H2,1-2H3
InChIKeyMSAVXWRKRAQALI-UHFFFAOYSA-N
MW670.82 g/mol
LogP8.02
Rot. Bonds4

About [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

[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 (PubChem CID 5143562) has the molecular formula C41H45F3N2O3 and a molecular weight of 670.82 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[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
PubChem CID5143562
Molecular FormulaC41H45F3N2O3
Molecular Weight670.82 g/mol
Exact Mass670.34
IUPAC Name[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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C41H45F3N2O3/c1-36-14-10-27(47)21-38(36)17-18-40(30(22-38)35(48)25-6-5-7-26(20-25)41(42,43)44)33(36)11-15-37(2)34(40)12-16-39(37,49)24-46-19-13-29-28-8-3-4-9-31(28)45-32(29)23-46/h3-9,17-18,20,22,27,33-34,45,47,49H,10-16,19,21,23-24H2,1-2H3
InChIKeyMSAVXWRKRAQALI-UHFFFAOYSA-N
XLogP8.02
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 58.02
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(1R,2R,4R,5R,6S,9R,10R,13R)-20-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
CID 145986001
6-fluoro-2-[4-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 158770600
6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 158770601
6-fluoro-2-[4-[4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 158770602
N-[2-[2-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
CID 168721604
(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
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

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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [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) is [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.
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [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 is CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of [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?
The InChIKey is MSAVXWRKRAQALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N2O3/c1-36-14-10-27(47)21-38(36)17-18-40(30(22-38)35(48)25-6-5-7-26(20-25)41(42,43)44)33(36)11-15-37(2)34(40)12-16-39(37,49)24-46-19-13-29-28-8-3-4-9-31(28)45-32(29)23-46/h3-9,17-18,20,22,27,33-34,45,47,49H,10-16,19,21,23-24H2,1-2H3.
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
[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 has a molecular weight of 670.82 g/mol, XLogP of 8.02, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 5143562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).