(5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol

C24H23NO5 — CID 11575006

IUPAC(5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol
SMILESCOc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)[C@@H](O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C24H23NO5/c1-24(2)23(27)21(26)18-16(30-24)11-15(28-3)19-20(18)25-14-10-9-12-7-5-6-8-13(12)17(14)22(19)29-4/h5-11,21,23,26-27H,1-4H3/t21-,23-/m1/s1
InChIKeyYGRXFYDOCZKLIJ-FYYLOGMGSA-N
MW405.45 g/mol
LogP4.12
Rot. Bonds2

About (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol

(5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol (PubChem CID 11575006) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol.

Molecular Properties

Compound Name(5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol
PubChem CID11575006
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol
SMILESCOc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)[C@@H](O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C24H23NO5/c1-24(2)23(27)21(26)18-16(30-24)11-15(28-3)19-20(18)25-14-10-9-12-7-5-6-8-13(12)17(14)22(19)29-4/h5-11,21,23,26-27H,1-4H3/t21-,23-/m1/s1
InChIKeyYGRXFYDOCZKLIJ-FYYLOGMGSA-N
XLogP4.12
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol?
The IUPAC name of (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol (CID 11575006) is (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol.
What is the SMILES notation for (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol?
The canonical SMILES for (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol is COc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)[C@@H](O)[C@@H](O)C(C)(C)O2.
What is the InChIKey of (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol?
The InChIKey is YGRXFYDOCZKLIJ-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H23NO5/c1-24(2)23(27)21(26)18-16(30-24)11-15(28-3)19-20(18)25-14-10-9-12-7-5-6-8-13(12)17(14)22(19)29-4/h5-11,21,23,26-27H,1-4H3/t21-,23-/m1/s1.
What are the key properties of (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol?
(5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol has a molecular weight of 405.45 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-11,13-dimethoxy-7,7-dimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3,9,11,13,15,17,19,21-nonaene-5,6-diol is sourced from PubChem (CID 11575006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).