[(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate

C26H23NO7 — CID 45267921

IUPAC[(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate
SMILESCOc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC=O)[C@@H](OC=O)C(C)(C)O2
InChIInChI=1S/C26H23NO7/c1-26(2)25(33-13-29)24(32-12-28)21-18(34-26)11-17(31-4)20-22(21)27(3)16-10-9-14-7-5-6-8-15(14)19(16)23(20)30/h5-13,24-25H,1-4H3/t24-,25-/m1/s1
InChIKeyZRUHVLRFQLKHGW-JWQCQUIFSA-N
MW461.47 g/mol
LogP3.78
Rot. Bonds5

About [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate

[(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate (PubChem CID 45267921) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate.

Molecular Properties

Compound Name[(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate
PubChem CID45267921
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name[(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate
SMILESCOc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC=O)[C@@H](OC=O)C(C)(C)O2
InChIInChI=1S/C26H23NO7/c1-26(2)25(33-13-29)24(32-12-28)21-18(34-26)11-17(31-4)20-22(21)27(3)16-10-9-14-7-5-6-8-15(14)19(16)23(20)30/h5-13,24-25H,1-4H3/t24-,25-/m1/s1
InChIKeyZRUHVLRFQLKHGW-JWQCQUIFSA-N
XLogP3.78
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate?
The IUPAC name of [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate (CID 45267921) is [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate.
What is the SMILES notation for [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate?
The canonical SMILES for [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate is COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC=O)[C@@H](OC=O)C(C)(C)O2.
What is the InChIKey of [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate?
The InChIKey is ZRUHVLRFQLKHGW-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H23NO7/c1-26(2)25(33-13-29)24(32-12-28)21-18(34-26)11-17(31-4)20-22(21)27(3)16-10-9-14-7-5-6-8-15(14)19(16)23(20)30/h5-13,24-25H,1-4H3/t24-,25-/m1/s1.
What are the key properties of [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate?
[(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate has a molecular weight of 461.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate is sourced from PubChem (CID 45267921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).