[(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate

C38H35NO9S2 — CID 87798198

IUPAC[(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(C)(C)O2
InChIInChI=1S/C38H35NO9S2/c1-22-11-15-26(16-12-22)49(41,42)47-36-33-31(46-38(3,4)37(36)48-50(43,44)27-17-13-23(2)14-18-27)21-30(45-6)32-34(33)39(5)29-20-25-10-8-7-9-24(25)19-28(29)35(32)40/h7-21,36-37H,1-6H3/t36-,37-/m0/s1
InChIKeyCQXGZQLKERDNTM-BCRBLDSWSA-N
MW713.83 g/mol
LogP6.86
Rot. Bonds7

About [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate

[(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate (PubChem CID 87798198) has the molecular formula C38H35NO9S2 and a molecular weight of 713.83 g/mol. Its IUPAC name is [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate
PubChem CID87798198
Molecular FormulaC38H35NO9S2
Molecular Weight713.83 g/mol
Exact Mass713.18
IUPAC Name[(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(C)(C)O2
InChIInChI=1S/C38H35NO9S2/c1-22-11-15-26(16-12-22)49(41,42)47-36-33-31(46-38(3,4)37(36)48-50(43,44)27-17-13-23(2)14-18-27)21-30(45-6)32-34(33)39(5)29-20-25-10-8-7-9-24(25)19-28(29)35(32)40/h7-21,36-37H,1-6H3/t36-,37-/m0/s1
InChIKeyCQXGZQLKERDNTM-BCRBLDSWSA-N
XLogP6.86
TPSA127.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate?
The IUPAC name of [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate (CID 87798198) is [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate?
The canonical SMILES for [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(C)(C)O2.
What is the InChIKey of [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate?
The InChIKey is CQXGZQLKERDNTM-BCRBLDSWSA-N. The full InChI is InChI=1S/C38H35NO9S2/c1-22-11-15-26(16-12-22)49(41,42)47-36-33-31(46-38(3,4)37(36)48-50(43,44)27-17-13-23(2)14-18-27)21-30(45-6)32-34(33)39(5)29-20-25-10-8-7-9-24(25)19-28(29)35(32)40/h7-21,36-37H,1-6H3/t36-,37-/m0/s1.
What are the key properties of [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate?
[(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate has a molecular weight of 713.83 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-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] 4-methylbenzenesulfonate is sourced from PubChem (CID 87798198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).