[(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

C41H45F3N2O3 — CID 6725493

IUPAC[(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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
InChIInChI=1S/C41H45F3N2O3/c1-26-7-6-18-39(2)35(16-19-40(39,49)25-46-20-17-33-32-10-3-4-11-36(32)45-37(33)24-46)31-15-13-27(21-30(47)14-12-26)22-34(31)38(48)28-8-5-9-29(23-28)41(42,43)44/h3-5,7-11,13,15,22-23,30,35,45,47,49H,6,12,14,16-21,24-25H2,1-2H3/t30-,35-,39-,40+/m0/s1
InChIKeyIFEQFZFSQJCRBL-GRZBHPAVSA-N
MW670.82 g/mol
LogP8.51
Rot. Bonds4

About [(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

[(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 (PubChem CID 6725493) has the molecular formula C41H45F3N2O3 and a molecular weight of 670.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6725493
Molecular FormulaC41H45F3N2O3
Molecular Weight670.82 g/mol
Exact Mass670.34
IUPAC Name[(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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
InChIInChI=1S/C41H45F3N2O3/c1-26-7-6-18-39(2)35(16-19-40(39,49)25-46-20-17-33-32-10-3-4-11-36(32)45-37(33)24-46)31-15-13-27(21-30(47)14-12-26)22-34(31)38(48)28-8-5-9-29(23-28)41(42,43)44/h3-5,7-11,13,15,22-23,30,35,45,47,49H,6,12,14,16-21,24-25H2,1-2H3/t30-,35-,39-,40+/m0/s1
InChIKeyIFEQFZFSQJCRBL-GRZBHPAVSA-N
XLogP8.51
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 ≤ 58.51
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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1.
What is the InChIKey of [(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?
The InChIKey is IFEQFZFSQJCRBL-GRZBHPAVSA-N. The full InChI is InChI=1S/C41H45F3N2O3/c1-26-7-6-18-39(2)35(16-19-40(39,49)25-46-20-17-33-32-10-3-4-11-36(32)45-37(33)24-46)31-15-13-27(21-30(47)14-12-26)22-34(31)38(48)28-8-5-9-29(23-28)41(42,43)44/h3-5,7-11,13,15,22-23,30,35,45,47,49H,6,12,14,16-21,24-25H2,1-2H3/t30-,35-,39-,40+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 670.82 g/mol, XLogP of 8.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6725493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).