14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid

About 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid

14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid (PubChem CID 90718765) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid.

Molecular Properties

Compound Name	14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid
PubChem CID	90718765
Molecular Formula	C30H37NO5
Molecular Weight	491.63 g/mol
Exact Mass	491.27
IUPAC Name	14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid
SMILES	CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1c1c3c(O)n(-c2cccc(O)c2)c1O
InChI	InChI=1S/C30H37NO5/c1-16(2)20-15-30-12-9-21-28(3,10-6-11-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)31(25(23)33)17-7-5-8-18(32)13-17/h5,7-8,13,15-16,19,21-22,32-34H,6,9-12,14H2,1-4H3,(H,35,36)
InChIKey	FDSFNFUKQKQDEE-UHFFFAOYSA-N
XLogP	6.22
TPSA	102.92 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid?

The IUPAC name of 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid (CID 90718765) is 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid.

What is the SMILES notation for 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid?

The canonical SMILES for 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid is CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1c1c3c(O)n(-c2cccc(O)c2)c1O.

What is the InChIKey of 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid?

The InChIKey is FDSFNFUKQKQDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-16(2)20-15-30-12-9-21-28(3,10-6-11-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)31(25(23)33)17-7-5-8-18(32)13-17/h5,7-8,13,15-16,19,21-22,32-34H,6,9-12,14H2,1-4H3,(H,35,36).

What are the key properties of 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid?

14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid has a molecular weight of 491.63 g/mol, XLogP of 6.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid is sourced from PubChem (CID 90718765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).