[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]-(2-phenylphenyl)methanone

C46H50N2O3 — CID 3314994

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]-(2-phenylphenyl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4-c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C46H50N2O3/c1-42-20-16-31(49)26-44(42)23-24-46(36(27-44)41(50)35-14-7-6-12-32(35)30-10-4-3-5-11-30)39(42)17-21-43(2)40(46)18-22-45(43,51)29-48-25-19-34-33-13-8-9-15-37(33)47-38(34)28-48/h3-15,23-24,27,31,39-40,47,49,51H,16-22,25-26,28-29H2,1-2H3
InChIKeyHWUBLFGMYDIYKE-UHFFFAOYSA-N
MW678.92 g/mol
LogP8.67
Rot. Bonds5

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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone (PubChem CID 3314994) has the molecular formula C46H50N2O3 and a molecular weight of 678.92 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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone
PubChem CID3314994
Molecular FormulaC46H50N2O3
Molecular Weight678.92 g/mol
Exact Mass678.38
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]-(2-phenylphenyl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4-c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C46H50N2O3/c1-42-20-16-31(49)26-44(42)23-24-46(36(27-44)41(50)35-14-7-6-12-32(35)30-10-4-3-5-11-30)39(42)17-21-43(2)40(46)18-22-45(43,51)29-48-25-19-34-33-13-8-9-15-37(33)47-38(34)28-48/h3-15,23-24,27,31,39-40,47,49,51H,16-22,25-26,28-29H2,1-2H3
InChIKeyHWUBLFGMYDIYKE-UHFFFAOYSA-N
XLogP8.67
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 58.67
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]-(2-phenylphenyl)methanone with MolForge

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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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone (CID 3314994) 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]-(2-phenylphenyl)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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4-c4ccccc4)=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]-(2-phenylphenyl)methanone?
The InChIKey is HWUBLFGMYDIYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N2O3/c1-42-20-16-31(49)26-44(42)23-24-46(36(27-44)41(50)35-14-7-6-12-32(35)30-10-4-3-5-11-30)39(42)17-21-43(2)40(46)18-22-45(43,51)29-48-25-19-34-33-13-8-9-15-37(33)47-38(34)28-48/h3-15,23-24,27,31,39-40,47,49,51H,16-22,25-26,28-29H2,1-2H3.
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]-(2-phenylphenyl)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]-(2-phenylphenyl)methanone has a molecular weight of 678.92 g/mol, XLogP of 8.67, 5 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]-(2-phenylphenyl)methanone is sourced from PubChem (CID 3314994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).