(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

C40H44F2N2O3 — CID 6725490

IUPAC(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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C40H44F2N2O3/c1-25-6-5-17-39(2)33(15-18-40(39,47)24-44-19-16-31-30-7-3-4-8-36(30)43-37(31)23-44)29-13-10-26(20-28(45)12-9-25)21-32(29)38(46)27-11-14-34(41)35(42)22-27/h3-4,6-8,10-11,13-14,21-22,28,33,43,45,47H,5,9,12,15-20,23-24H2,1-2H3/t28-,33-,39-,40+/m0/s1
InChIKeyCVTKWVQXLOMROZ-ISLSAZBUSA-N
MW638.80 g/mol
LogP7.77
Rot. Bonds4

About (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

(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 (PubChem CID 6725490) has the molecular formula C40H44F2N2O3 and a molecular weight of 638.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6725490
Molecular FormulaC40H44F2N2O3
Molecular Weight638.80 g/mol
Exact Mass638.33
IUPAC Name(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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C40H44F2N2O3/c1-25-6-5-17-39(2)33(15-18-40(39,47)24-44-19-16-31-30-7-3-4-8-36(30)43-37(31)23-44)29-13-10-26(20-28(45)12-9-25)21-32(29)38(46)27-11-14-34(41)35(42)22-27/h3-4,6-8,10-11,13-14,21-22,28,33,43,45,47H,5,9,12,15-20,23-24H2,1-2H3/t28-,33-,39-,40+/m0/s1
InChIKeyCVTKWVQXLOMROZ-ISLSAZBUSA-N
XLogP7.77
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 57.77
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1.
What is the InChIKey of (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?
The InChIKey is CVTKWVQXLOMROZ-ISLSAZBUSA-N. The full InChI is InChI=1S/C40H44F2N2O3/c1-25-6-5-17-39(2)33(15-18-40(39,47)24-44-19-16-31-30-7-3-4-8-36(30)43-37(31)23-44)29-13-10-26(20-28(45)12-9-25)21-32(29)38(46)27-11-14-34(41)35(42)22-27/h3-4,6-8,10-11,13-14,21-22,28,33,43,45,47H,5,9,12,15-20,23-24H2,1-2H3/t28-,33-,39-,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 638.80 g/mol, XLogP of 7.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6725490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).