(1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid

C38H26O3 — CID 11038736

IUPAC(1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](c2ccccc2)[C@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)c1c2c2ccccc2c2ccccc12
InChIInChI=1S/C38H26O3/c39-35(40)34-31(24-14-4-1-5-15-24)37(25-16-6-2-7-17-25)32-29-22-12-10-20-27(29)28-21-11-13-23-30(28)33(32)38(34,36(37)41)26-18-8-3-9-19-26/h1-23,31,34H,(H,39,40)/t31-,34+,37-,38-/m0/s1
InChIKeyWMRZGYOSUJBMAQ-FPZLTGAQSA-N
MW530.62 g/mol
LogP7.65
Rot. Bonds4

About (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid

(1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid (PubChem CID 11038736) has the molecular formula C38H26O3 and a molecular weight of 530.62 g/mol. Its IUPAC name is (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid.

Molecular Properties

Compound Name(1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid
PubChem CID11038736
Molecular FormulaC38H26O3
Molecular Weight530.62 g/mol
Exact Mass530.19
IUPAC Name(1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](c2ccccc2)[C@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)c1c2c2ccccc2c2ccccc12
InChIInChI=1S/C38H26O3/c39-35(40)34-31(24-14-4-1-5-15-24)37(25-16-6-2-7-17-25)32-29-22-12-10-20-27(29)28-21-11-13-23-30(28)33(32)38(34,36(37)41)26-18-8-3-9-19-26/h1-23,31,34H,(H,39,40)/t31-,34+,37-,38-/m0/s1
InChIKeyWMRZGYOSUJBMAQ-FPZLTGAQSA-N
XLogP7.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid with MolForge

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Related Compounds

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CID 15426014
(1S,16S,17R,21S)-19-(2-ethylphenyl)-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 102140398
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CID 95241079
(1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 139045220
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(14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione
CID 102140400
(1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione
CID 102210258
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Frequently Asked Questions

What is the IUPAC name of (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid?
The IUPAC name of (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid (CID 11038736) is (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid.
What is the SMILES notation for (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid?
The canonical SMILES for (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid is O=C(O)[C@H]1[C@H](c2ccccc2)[C@]2(c3ccccc3)C(=O)[C@@]1(c1ccccc1)c1c2c2ccccc2c2ccccc12.
What is the InChIKey of (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid?
The InChIKey is WMRZGYOSUJBMAQ-FPZLTGAQSA-N. The full InChI is InChI=1S/C38H26O3/c39-35(40)34-31(24-14-4-1-5-15-24)37(25-16-6-2-7-17-25)32-29-22-12-10-20-27(29)28-21-11-13-23-30(28)33(32)38(34,36(37)41)26-18-8-3-9-19-26/h1-23,31,34H,(H,39,40)/t31-,34+,37-,38-/m0/s1.
What are the key properties of (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid?
(1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S,17S,18R)-19-oxo-1,16,18-triphenylpentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),3,5,7,9,11,13-heptaene-17-carboxylic acid is sourced from PubChem (CID 11038736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).