(3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol

C17H13NO3 — CID 137321498

IUPAC(3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
SMILESO[C@H]1[C@H]2O[C@H]2c2c(ccc3cc4ccccc4nc23)[C@@H]1O
InChIInChI=1S/C17H13NO3/c19-14-10-6-5-9-7-8-3-1-2-4-11(8)18-13(9)12(10)16-17(21-16)15(14)20/h1-7,14-17,19-20H/t14-,15+,16-,17+/m0/s1
InChIKeyUMLPYSLGSGYKJN-VVLHAWIVSA-N
MW279.29 g/mol
LogP2.24
Rot. Bonds

About (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol

(3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol (PubChem CID 137321498) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol.

Molecular Properties

Compound Name(3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
PubChem CID137321498
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name(3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
SMILESO[C@H]1[C@H]2O[C@H]2c2c(ccc3cc4ccccc4nc23)[C@@H]1O
InChIInChI=1S/C17H13NO3/c19-14-10-6-5-9-7-8-3-1-2-4-11(8)18-13(9)12(10)16-17(21-16)15(14)20/h1-7,14-17,19-20H/t14-,15+,16-,17+/m0/s1
InChIKeyUMLPYSLGSGYKJN-VVLHAWIVSA-N
XLogP2.24
TPSA65.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol?
The IUPAC name of (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol (CID 137321498) is (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol.
What is the SMILES notation for (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol?
The canonical SMILES for (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol is O[C@H]1[C@H]2O[C@H]2c2c(ccc3cc4ccccc4nc23)[C@@H]1O.
What is the InChIKey of (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol?
The InChIKey is UMLPYSLGSGYKJN-VVLHAWIVSA-N. The full InChI is InChI=1S/C17H13NO3/c19-14-10-6-5-9-7-8-3-1-2-4-11(8)18-13(9)12(10)16-17(21-16)15(14)20/h1-7,14-17,19-20H/t14-,15+,16-,17+/m0/s1.
What are the key properties of (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol?
(3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol has a molecular weight of 279.29 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,7S)-4-oxa-19-azapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol is sourced from PubChem (CID 137321498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).