4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid

C30H27Cl2NO9 — CID 70029794

IUPAC4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4cc(Cl)c(Cl)cc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)CCC(=O)O)C(C)(C)O2
InChIInChI=1S/C30H27Cl2NO9/c1-13(34)40-28-25-21(42-30(2,3)29(28)41-23(37)7-6-22(35)36)12-20(39-5)24-26(25)33(4)19-11-15-10-18(32)17(31)9-14(15)8-16(19)27(24)38/h8-12,28-29H,6-7H2,1-5H3,(H,35,36)/t28-,29-/m0/s1
InChIKeyJKWVELJKHXXDSG-VMPREFPWSA-N
MW616.45 g/mol
LogP5.71
Rot. Bonds6

About 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid

4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 70029794) has the molecular formula C30H27Cl2NO9 and a molecular weight of 616.45 g/mol. Its IUPAC name is 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid
PubChem CID70029794
Molecular FormulaC30H27Cl2NO9
Molecular Weight616.45 g/mol
Exact Mass615.11
IUPAC Name4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4cc(Cl)c(Cl)cc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)CCC(=O)O)C(C)(C)O2
InChIInChI=1S/C30H27Cl2NO9/c1-13(34)40-28-25-21(42-30(2,3)29(28)41-23(37)7-6-22(35)36)12-20(39-5)24-26(25)33(4)19-11-15-10-18(32)17(31)9-14(15)8-16(19)27(24)38/h8-12,28-29H,6-7H2,1-5H3,(H,35,36)/t28-,29-/m0/s1
InChIKeyJKWVELJKHXXDSG-VMPREFPWSA-N
XLogP5.71
TPSA130.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid (CID 70029794) is 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid is COc1cc2c(c3c1c(=O)c1cc4cc(Cl)c(Cl)cc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)CCC(=O)O)C(C)(C)O2.
What is the InChIKey of 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is JKWVELJKHXXDSG-VMPREFPWSA-N. The full InChI is InChI=1S/C30H27Cl2NO9/c1-13(34)40-28-25-21(42-30(2,3)29(28)41-23(37)7-6-22(35)36)12-20(39-5)24-26(25)33(4)19-11-15-10-18(32)17(31)9-14(15)8-16(19)27(24)38/h8-12,28-29H,6-7H2,1-5H3,(H,35,36)/t28-,29-/m0/s1.
What are the key properties of 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid?
4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 616.45 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S,6S)-5-acetyloxy-18,19-dichloro-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3,9,11,15,17,19,21-octaen-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 70029794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).