[(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate

C43H44O10S2 — CID 134133999

IUPAC[(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate
SMILESCOc1ccc(Sc2cccc(C(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)[C@H](OC(=O)c7cccc(Sc8ccc(OC)cc8)c7)C[C@@H]([C@H]3C)[C@@]46OO5)c2)cc1
InChIInChI=1S/C43H44O10S2/c1-25-35-20-21-42(3)51-41-43(35,53-52-42)36(24-37(25)48-38(44)27-8-6-10-33(22-27)54-31-16-12-29(46-4)13-17-31)26(2)40(50-41)49-39(45)28-9-7-11-34(23-28)55-32-18-14-30(47-5)15-19-32/h6-19,22-23,25-26,35-37,40-41H,20-21,24H2,1-5H3/t25-,26+,35-,36-,37+,40+,41+,42-,43+/m0/s1
InChIKeyLQRWJBFJWQCAGR-YHWIMHHNSA-N
MW784.95 g/mol
LogP9.21
Rot. Bonds10

About [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate

[(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate (PubChem CID 134133999) has the molecular formula C43H44O10S2 and a molecular weight of 784.95 g/mol. Its IUPAC name is [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate
PubChem CID134133999
Molecular FormulaC43H44O10S2
Molecular Weight784.95 g/mol
Exact Mass784.24
IUPAC Name[(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate
SMILESCOc1ccc(Sc2cccc(C(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)[C@H](OC(=O)c7cccc(Sc8ccc(OC)cc8)c7)C[C@@H]([C@H]3C)[C@@]46OO5)c2)cc1
InChIInChI=1S/C43H44O10S2/c1-25-35-20-21-42(3)51-41-43(35,53-52-42)36(24-37(25)48-38(44)27-8-6-10-33(22-27)54-31-16-12-29(46-4)13-17-31)26(2)40(50-41)49-39(45)28-9-7-11-34(23-28)55-32-18-14-30(47-5)15-19-32/h6-19,22-23,25-26,35-37,40-41H,20-21,24H2,1-5H3/t25-,26+,35-,36-,37+,40+,41+,42-,43+/m0/s1
InChIKeyLQRWJBFJWQCAGR-YHWIMHHNSA-N
XLogP9.21
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.95
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate?
The IUPAC name of [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate (CID 134133999) is [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate.
What is the SMILES notation for [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate?
The canonical SMILES for [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate is COc1ccc(Sc2cccc(C(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)[C@H](OC(=O)c7cccc(Sc8ccc(OC)cc8)c7)C[C@@H]([C@H]3C)[C@@]46OO5)c2)cc1.
What is the InChIKey of [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate?
The InChIKey is LQRWJBFJWQCAGR-YHWIMHHNSA-N. The full InChI is InChI=1S/C43H44O10S2/c1-25-35-20-21-42(3)51-41-43(35,53-52-42)36(24-37(25)48-38(44)27-8-6-10-33(22-27)54-31-16-12-29(46-4)13-17-31)26(2)40(50-41)49-39(45)28-9-7-11-34(23-28)55-32-18-14-30(47-5)15-19-32/h6-19,22-23,25-26,35-37,40-41H,20-21,24H2,1-5H3/t25-,26+,35-,36-,37+,40+,41+,42-,43+/m0/s1.
What are the key properties of [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate?
[(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate has a molecular weight of 784.95 g/mol, XLogP of 9.21, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,8S,9R,10S,12R,13R)-10-[3-(4-methoxyphenyl)sulfanylbenzoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] 3-(4-methoxyphenyl)sulfanylbenzoate is sourced from PubChem (CID 134133999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).