[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate

C35H30ClNO7 — CID 69362627

IUPAC[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)C=Cc1ccc(Cl)cc1)C(C)(C)O2
InChIInChI=1S/C35H30ClNO7/c1-19(38)42-33-30-27(44-35(2,3)34(33)43-28(39)15-12-20-10-13-23(36)14-11-20)18-26(41-5)29-31(30)37(4)25-17-22-9-7-6-8-21(22)16-24(25)32(29)40/h6-18,33-34H,1-5H3/t33-,34-/m0/s1
InChIKeyVHNPERLDIHIMJB-HEVIKAOCSA-N
MW612.08 g/mol
LogP6.91
Rot. Bonds5

About [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate

[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 69362627) has the molecular formula C35H30ClNO7 and a molecular weight of 612.08 g/mol. Its IUPAC name is [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID69362627
Molecular FormulaC35H30ClNO7
Molecular Weight612.08 g/mol
Exact Mass611.17
IUPAC Name[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)C=Cc1ccc(Cl)cc1)C(C)(C)O2
InChIInChI=1S/C35H30ClNO7/c1-19(38)42-33-30-27(44-35(2,3)34(33)43-28(39)15-12-20-10-13-23(36)14-11-20)18-26(41-5)29-31(30)37(4)25-17-22-9-7-6-8-21(22)16-24(25)32(29)40/h6-18,33-34H,1-5H3/t33-,34-/m0/s1
InChIKeyVHNPERLDIHIMJB-HEVIKAOCSA-N
XLogP6.91
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.08
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate (CID 69362627) is [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)C=Cc1ccc(Cl)cc1)C(C)(C)O2.
What is the InChIKey of [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is VHNPERLDIHIMJB-HEVIKAOCSA-N. The full InChI is InChI=1S/C35H30ClNO7/c1-19(38)42-33-30-27(44-35(2,3)34(33)43-28(39)15-12-20-10-13-23(36)14-11-20)18-26(41-5)29-31(30)37(4)25-17-22-9-7-6-8-21(22)16-24(25)32(29)40/h6-18,33-34H,1-5H3/t33-,34-/m0/s1.
What are the key properties of [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate?
[(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 612.08 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-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] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 69362627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).