[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone

C53H58F3NO6 — CID 3522354

IUPAC[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5ccccc5)cc4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)COCc1ccccc1
InChIInChI=1S/C53H58F3NO6/c1-48-24-21-41(58)29-50(48)27-28-52(44(30-50)47(60)40-17-15-39(16-18-40)38-11-7-4-8-12-38)45(48)22-25-49(2)46(52)23-26-51(49,61)35-57(31-36-13-19-43(20-14-36)63-53(54,55)56)32-42(59)34-62-33-37-9-5-3-6-10-37/h3-20,27-28,30,41-42,45-46,58-59,61H,21-26,29,31-35H2,1-2H3
InChIKeyXIYRYRUOSHQXLZ-UHFFFAOYSA-N
MW862.04 g/mol
LogP10.11
Rot. Bonds14

About [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone

[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone (PubChem CID 3522354) has the molecular formula C53H58F3NO6 and a molecular weight of 862.04 g/mol. Its IUPAC name is [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
PubChem CID3522354
Molecular FormulaC53H58F3NO6
Molecular Weight862.04 g/mol
Exact Mass861.42
IUPAC Name[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5ccccc5)cc4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)COCc1ccccc1
InChIInChI=1S/C53H58F3NO6/c1-48-24-21-41(58)29-50(48)27-28-52(44(30-50)47(60)40-17-15-39(16-18-40)38-11-7-4-8-12-38)45(48)22-25-49(2)46(52)23-26-51(49,61)35-57(31-36-13-19-43(20-14-36)63-53(54,55)56)32-42(59)34-62-33-37-9-5-3-6-10-37/h3-20,27-28,30,41-42,45-46,58-59,61H,21-26,29,31-35H2,1-2H3
InChIKeyXIYRYRUOSHQXLZ-UHFFFAOYSA-N
XLogP10.11
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.04
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?
The IUPAC name of [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone (CID 3522354) is [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?
The canonical SMILES for [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5ccccc5)cc4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)COCc1ccccc1.
What is the InChIKey of [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?
The InChIKey is XIYRYRUOSHQXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58F3NO6/c1-48-24-21-41(58)29-50(48)27-28-52(44(30-50)47(60)40-17-15-39(16-18-40)38-11-7-4-8-12-38)45(48)22-25-49(2)46(52)23-26-51(49,61)35-57(31-36-13-19-43(20-14-36)63-53(54,55)56)32-42(59)34-62-33-37-9-5-3-6-10-37/h3-20,27-28,30,41-42,45-46,58-59,61H,21-26,29,31-35H2,1-2H3.
What are the key properties of [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?
[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone has a molecular weight of 862.04 g/mol, XLogP of 10.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 3522354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).