(8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol

C19H21NO4 — CID 102026607

IUPAC(8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
SMILESC=CC[C@]1(O)c2cccc(OC)c2-c2noc3c2[C@]1(O)C[C@@H](C)C3
InChIInChI=1S/C19H21NO4/c1-4-8-18(21)12-6-5-7-13(23-3)15(12)17-16-14(24-20-17)9-11(2)10-19(16,18)22/h4-7,11,21-22H,1,8-10H2,2-3H3/t11-,18-,19+/m0/s1
InChIKeyNPNXXDOFZHJKGU-KQPNJSLMSA-N
MW327.38 g/mol
LogP2.90
Rot. Bonds3

About (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol

(8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol (PubChem CID 102026607) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol.

Molecular Properties

Compound Name(8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
PubChem CID102026607
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
SMILESC=CC[C@]1(O)c2cccc(OC)c2-c2noc3c2[C@]1(O)C[C@@H](C)C3
InChIInChI=1S/C19H21NO4/c1-4-8-18(21)12-6-5-7-13(23-3)15(12)17-16-14(24-20-17)9-11(2)10-19(16,18)22/h4-7,11,21-22H,1,8-10H2,2-3H3/t11-,18-,19+/m0/s1
InChIKeyNPNXXDOFZHJKGU-KQPNJSLMSA-N
XLogP2.90
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The IUPAC name of (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol (CID 102026607) is (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol.
What is the SMILES notation for (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The canonical SMILES for (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol is C=CC[C@]1(O)c2cccc(OC)c2-c2noc3c2[C@]1(O)C[C@@H](C)C3.
What is the InChIKey of (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The InChIKey is NPNXXDOFZHJKGU-KQPNJSLMSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-8-18(21)12-6-5-7-13(23-3)15(12)17-16-14(24-20-17)9-11(2)10-19(16,18)22/h4-7,11,21-22H,1,8-10H2,2-3H3/t11-,18-,19+/m0/s1.
What are the key properties of (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
(8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol has a molecular weight of 327.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11R)-3-methoxy-11-methyl-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol is sourced from PubChem (CID 102026607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).