1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol

C20H30N4O3 — CID 139031372

IUPAC1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol
SMILESOC1C2C=CC(CC3C=CC(N3)C(O)C3CCC(N3)C(O)C3C=CC1N3)N2
InChIInChI=1S/C20H30N4O3/c25-18-12-3-1-10(21-12)9-11-2-4-13(22-11)19(26)15-6-8-17(24-15)20(27)16-7-5-14(18)23-16/h1-5,7,10-27H,6,8-9H2
InChIKeyQQHDXFHUHYGBLS-UHFFFAOYSA-N
MW374.49 g/mol
LogP-1.72
Rot. Bonds

About 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol

1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol (PubChem CID 139031372) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol.

Molecular Properties

Compound Name1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol
PubChem CID139031372
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol
SMILESOC1C2C=CC(CC3C=CC(N3)C(O)C3CCC(N3)C(O)C3C=CC1N3)N2
InChIInChI=1S/C20H30N4O3/c25-18-12-3-1-10(21-12)9-11-2-4-13(22-11)19(26)15-6-8-17(24-15)20(27)16-7-5-14(18)23-16/h1-5,7,10-27H,6,8-9H2
InChIKeyQQHDXFHUHYGBLS-UHFFFAOYSA-N
XLogP-1.72
TPSA108.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 5-1.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol?
The IUPAC name of 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol (CID 139031372) is 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol.
What is the SMILES notation for 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol?
The canonical SMILES for 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol is OC1C2C=CC(CC3C=CC(N3)C(O)C3CCC(N3)C(O)C3C=CC1N3)N2.
What is the InChIKey of 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol?
The InChIKey is QQHDXFHUHYGBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c25-18-12-3-1-10(21-12)9-11-2-4-13(22-11)19(26)15-6-8-17(24-15)20(27)16-7-5-14(18)23-16/h1-5,7,10-27H,6,8-9H2.
What are the key properties of 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol?
1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol has a molecular weight of 374.49 g/mol, XLogP of -1.72, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-5,10,15-triol is sourced from PubChem (CID 139031372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).