(8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol

C21H23NO7 — CID 134944414

IUPAC(8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol
SMILESC=CC[C@]1(O)c2cc(OC)cc(OC)c2-c2noc3c2[C@]1(O)C=CC3(OC)OC
InChIInChI=1S/C21H23NO7/c1-6-7-19(23)13-10-12(25-2)11-14(26-3)15(13)17-16-18(29-22-17)21(27-4,28-5)9-8-20(16,19)24/h6,8-11,23-24H,1,7H2,2-5H3/t19-,20+/m0/s1
InChIKeyPWLJTEUWGRLVLI-VQTJNVASSA-N
MW401.42 g/mol
LogP2.34
Rot. Bonds6

About (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol

(8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol (PubChem CID 134944414) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol.

Molecular Properties

Compound Name(8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol
PubChem CID134944414
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name(8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol
SMILESC=CC[C@]1(O)c2cc(OC)cc(OC)c2-c2noc3c2[C@]1(O)C=CC3(OC)OC
InChIInChI=1S/C21H23NO7/c1-6-7-19(23)13-10-12(25-2)11-14(26-3)15(13)17-16-18(29-22-17)21(27-4,28-5)9-8-20(16,19)24/h6,8-11,23-24H,1,7H2,2-5H3/t19-,20+/m0/s1
InChIKeyPWLJTEUWGRLVLI-VQTJNVASSA-N
XLogP2.34
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol?
The IUPAC name of (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol (CID 134944414) is (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol.
What is the SMILES notation for (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol?
The canonical SMILES for (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol is C=CC[C@]1(O)c2cc(OC)cc(OC)c2-c2noc3c2[C@]1(O)C=CC3(OC)OC.
What is the InChIKey of (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol?
The InChIKey is PWLJTEUWGRLVLI-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23NO7/c1-6-7-19(23)13-10-12(25-2)11-14(26-3)15(13)17-16-18(29-22-17)21(27-4,28-5)9-8-20(16,19)24/h6,8-11,23-24H,1,7H2,2-5H3/t19-,20+/m0/s1.
What are the key properties of (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol?
(8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol has a molecular weight of 401.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R)-3,5,12,12-tetramethoxy-8-prop-2-enyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,10,13(16)-hexaene-8,9-diol is sourced from PubChem (CID 134944414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).