(1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol

C17H19NO3 — CID 118470407

IUPAC(1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
SMILESC=C1C2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4)[C@H]1O2
InChIInChI=1S/C17H19NO3/c1-9-13-8-17(20)14-6-10-2-3-11(19)7-12(10)16(17,4-5-18-14)15(9)21-13/h2-3,7,13-15,18-20H,1,4-6,8H2/t13?,14-,15+,16+,17-/m1/s1
InChIKeyUGECPMWSMMTFAL-IEYVUDCPSA-N
MW285.34 g/mol
LogP1.01
Rot. Bonds

About (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol

(1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol (PubChem CID 118470407) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol.

Molecular Properties

Compound Name(1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
PubChem CID118470407
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
SMILESC=C1C2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4)[C@H]1O2
InChIInChI=1S/C17H19NO3/c1-9-13-8-17(20)14-6-10-2-3-11(19)7-12(10)16(17,4-5-18-14)15(9)21-13/h2-3,7,13-15,18-20H,1,4-6,8H2/t13?,14-,15+,16+,17-/m1/s1
InChIKeyUGECPMWSMMTFAL-IEYVUDCPSA-N
XLogP1.01
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
The IUPAC name of (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol (CID 118470407) is (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol.
What is the SMILES notation for (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
The canonical SMILES for (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol is C=C1C2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4)[C@H]1O2.
What is the InChIKey of (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
The InChIKey is UGECPMWSMMTFAL-IEYVUDCPSA-N. The full InChI is InChI=1S/C17H19NO3/c1-9-13-8-17(20)14-6-10-2-3-11(19)7-12(10)16(17,4-5-18-14)15(9)21-13/h2-3,7,13-15,18-20H,1,4-6,8H2/t13?,14-,15+,16+,17-/m1/s1.
What are the key properties of (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol?
(1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol has a molecular weight of 285.34 g/mol, XLogP of 1.01, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol is sourced from PubChem (CID 118470407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).