[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]-phenylmethanone

C40H46N2O3 — CID 5143559

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]-phenylmethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C40H46N2O3/c1-36-16-12-27(43)22-38(36)19-20-40(30(23-38)35(44)26-8-4-3-5-9-26)33(36)13-17-37(2)34(40)14-18-39(37,45)25-42-21-15-29-28-10-6-7-11-31(28)41-32(29)24-42/h3-11,19-20,23,27,33-34,41,43,45H,12-18,21-22,24-25H2,1-2H3
InChIKeyFOSPWBPHUFTVLB-UHFFFAOYSA-N
MW602.82 g/mol
LogP7.00
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]-phenylmethanone

[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]-phenylmethanone (PubChem CID 5143559) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone.

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]-phenylmethanone
PubChem CID5143559
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C40H46N2O3/c1-36-16-12-27(43)22-38(36)19-20-40(30(23-38)35(44)26-8-4-3-5-9-26)33(36)13-17-37(2)34(40)14-18-39(37,45)25-42-21-15-29-28-10-6-7-11-31(28)41-32(29)24-42/h3-11,19-20,23,27,33-34,41,43,45H,12-18,21-22,24-25H2,1-2H3
InChIKeyFOSPWBPHUFTVLB-UHFFFAOYSA-N
XLogP7.00
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 ≤ 57.00
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]-phenylmethanone 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]-phenylmethanone?
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]-phenylmethanone (CID 5143559) 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]-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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
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]-phenylmethanone is CC12CCC(O)CC13C=CC1(C(C(=O)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]-phenylmethanone?
The InChIKey is FOSPWBPHUFTVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O3/c1-36-16-12-27(43)22-38(36)19-20-40(30(23-38)35(44)26-8-4-3-5-9-26)33(36)13-17-37(2)34(40)14-18-39(37,45)25-42-21-15-29-28-10-6-7-11-31(28)41-32(29)24-42/h3-11,19-20,23,27,33-34,41,43,45H,12-18,21-22,24-25H2,1-2H3.
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]-phenylmethanone?
[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]-phenylmethanone has a molecular weight of 602.82 g/mol, XLogP of 7.00, 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]-phenylmethanone is sourced from PubChem (CID 5143559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).