[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate

C30H31NO7 — CID 10346496

IUPAC[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate
SMILESCCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@@H]1OC(=O)CC
InChIInChI=1S/C30H31NO7/c1-7-22(32)36-28-25-21(38-30(3,4)29(28)37-23(33)8-2)15-20(35-6)24-26(25)31(5)19-14-17-12-10-9-11-16(17)13-18(19)27(24)34/h9-15,28-29H,7-8H2,1-6H3/t28-,29-/m1/s1
InChIKeyQDZGETCTSSADPR-FQLXRVMXSA-N
MW517.58 g/mol
LogP5.34
Rot. Bonds5

About [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate

[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate (PubChem CID 10346496) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate.

Molecular Properties

Compound Name[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate
PubChem CID10346496
Molecular FormulaC30H31NO7
Molecular Weight517.58 g/mol
Exact Mass517.21
IUPAC Name[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate
SMILESCCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@@H]1OC(=O)CC
InChIInChI=1S/C30H31NO7/c1-7-22(32)36-28-25-21(38-30(3,4)29(28)37-23(33)8-2)15-20(35-6)24-26(25)31(5)19-14-17-12-10-9-11-16(17)13-18(19)27(24)34/h9-15,28-29H,7-8H2,1-6H3/t28-,29-/m1/s1
InChIKeyQDZGETCTSSADPR-FQLXRVMXSA-N
XLogP5.34
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate?
The IUPAC name of [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate (CID 10346496) is [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate.
What is the SMILES notation for [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate?
The canonical SMILES for [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate is CCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@@H]1OC(=O)CC.
What is the InChIKey of [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate?
The InChIKey is QDZGETCTSSADPR-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H31NO7/c1-7-22(32)36-28-25-21(38-30(3,4)29(28)37-23(33)8-2)15-20(35-6)24-26(25)31(5)19-14-17-12-10-9-11-16(17)13-18(19)27(24)34/h9-15,28-29H,7-8H2,1-6H3/t28-,29-/m1/s1.
What are the key properties of [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate?
[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate has a molecular weight of 517.58 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] propanoate is sourced from PubChem (CID 10346496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).