2-acetamido-2-(5-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-6-yl)acetic acid

C30H30N2O8 — CID 18679630

IUPAC2-acetamido-2-(5-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-6-yl)acetic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(OC(C)=O)C(C(NC(C)=O)C(=O)O)C(C)(C)O2
InChIInChI=1S/C30H30N2O8/c1-14(33)31-25(29(36)37)24-28(39-15(2)34)23-21(40-30(24,3)4)13-20(38-6)22-26(23)32(5)19-12-17-10-8-7-9-16(17)11-18(19)27(22)35/h7-13,24-25,28H,1-6H3,(H,31,33)(H,36,37)
InChIKeyKLUBOUJTHZVZHU-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.83
Rot. Bonds5

About 2-acetamido-2-(5-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-6-yl)acetic acid

2-acetamido-2-(5-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-6-yl)acetic acid (PubChem CID 18679630) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-acetamido-2-(5-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-6-yl)acetic acid.

Molecular Properties

Compound Name2-acetamido-2-(5-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-6-yl)acetic acid
PubChem CID18679630
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Name2-acetamido-2-(5-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-6-yl)acetic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(OC(C)=O)C(C(NC(C)=O)C(=O)O)C(C)(C)O2
InChIInChI=1S/C30H30N2O8/c1-14(33)31-25(29(36)37)24-28(39-15(2)34)23-21(40-30(24,3)4)13-20(38-6)22-26(23)32(5)19-12-17-10-8-7-9-16(17)11-18(19)27(22)35/h7-13,24-25,28H,1-6H3,(H,31,33)(H,36,37)
InChIKeyKLUBOUJTHZVZHU-UHFFFAOYSA-N
XLogP3.83
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(5-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-6-yl)acetic acid?
The IUPAC name of 2-acetamido-2-(5-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-6-yl)acetic acid (CID 18679630) is 2-acetamido-2-(5-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-6-yl)acetic acid.
What is the SMILES notation for 2-acetamido-2-(5-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-6-yl)acetic acid?
The canonical SMILES for 2-acetamido-2-(5-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-6-yl)acetic acid is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(OC(C)=O)C(C(NC(C)=O)C(=O)O)C(C)(C)O2.
What is the InChIKey of 2-acetamido-2-(5-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-6-yl)acetic acid?
The InChIKey is KLUBOUJTHZVZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-14(33)31-25(29(36)37)24-28(39-15(2)34)23-21(40-30(24,3)4)13-20(38-6)22-26(23)32(5)19-12-17-10-8-7-9-16(17)11-18(19)27(22)35/h7-13,24-25,28H,1-6H3,(H,31,33)(H,36,37).
What are the key properties of 2-acetamido-2-(5-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-6-yl)acetic acid?
2-acetamido-2-(5-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-6-yl)acetic acid has a molecular weight of 546.58 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(5-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-6-yl)acetic acid is sourced from PubChem (CID 18679630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).