[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate

C28H27NO7 — CID 20684516

IUPAC[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2
InChIInChI=1S/C28H27NO7/c1-14(30)34-26-23-21(36-28(3,4)27(26)35-15(2)31)13-20(33-6)22-24(23)29(5)19-12-17-10-8-7-9-16(17)11-18(19)25(22)32/h7-13,26-27H,1-6H3/t26-,27-/m0/s1
InChIKeyOASYWNFOHKQIGI-SVBPBHIXSA-N
MW489.52 g/mol
LogP4.56
Rot. Bonds3

About [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate

[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate (PubChem CID 20684516) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate.

Molecular Properties

Compound Name[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate
PubChem CID20684516
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2
InChIInChI=1S/C28H27NO7/c1-14(30)34-26-23-21(36-28(3,4)27(26)35-15(2)31)13-20(33-6)22-24(23)29(5)19-12-17-10-8-7-9-16(17)11-18(19)25(22)32/h7-13,26-27H,1-6H3/t26-,27-/m0/s1
InChIKeyOASYWNFOHKQIGI-SVBPBHIXSA-N
XLogP4.56
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate?
The IUPAC name of [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate (CID 20684516) is [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate.
What is the SMILES notation for [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate?
The canonical SMILES for [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2.
What is the InChIKey of [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate?
The InChIKey is OASYWNFOHKQIGI-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H27NO7/c1-14(30)34-26-23-21(36-28(3,4)27(26)35-15(2)31)13-20(33-6)22-24(23)29(5)19-12-17-10-8-7-9-16(17)11-18(19)25(22)32/h7-13,26-27H,1-6H3/t26-,27-/m0/s1.
What are the key properties of [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate?
[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate has a molecular weight of 489.52 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate is sourced from PubChem (CID 20684516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).