[(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane

C42H51O8S- — CID 164670691

IUPAC[(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane
SMILESCOCOC1CC2CCc3ccc(OC)c(c3)Oc3ccc(cc3S(C)([O-])c3ccc(C)cc3)CCc3cc(OC)ccc3C1[C@H](OCOC)C2
InChIInChI=1S/C42H52O8S/c1-28-7-16-34(17-8-28)51(6,43)41-24-30-11-14-32-25-33(46-4)15-18-35(32)42-39(48-26-44-2)22-31(23-40(42)49-27-45-3)10-9-29-12-19-36(47-5)38(21-29)50-37(41)20-13-30/h7-8,12-13,15-21,24-25,31,39-40,42-43H,9-11,14,22-23,26-27H2,1-6H3/p-1/t31?,39-,40?,42?/m1/s1
InChIKeyYXGCIXMFSAWRFA-OHIHLROTSA-M
MW715.93 g/mol
LogP8.99
Rot. Bonds10

About [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane

[(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane (PubChem CID 164670691) has the molecular formula C42H51O8S- and a molecular weight of 715.93 g/mol. Its IUPAC name is [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane.

Molecular Properties

Compound Name[(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane
PubChem CID164670691
Molecular FormulaC42H51O8S-
Molecular Weight715.93 g/mol
Exact Mass715.33
IUPAC Name[(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane
SMILESCOCOC1CC2CCc3ccc(OC)c(c3)Oc3ccc(cc3S(C)([O-])c3ccc(C)cc3)CCc3cc(OC)ccc3C1[C@H](OCOC)C2
InChIInChI=1S/C42H52O8S/c1-28-7-16-34(17-8-28)51(6,43)41-24-30-11-14-32-25-33(46-4)15-18-35(32)42-39(48-26-44-2)22-31(23-40(42)49-27-45-3)10-9-29-12-19-36(47-5)38(21-29)50-37(41)20-13-30/h7-8,12-13,15-21,24-25,31,39-40,42-43H,9-11,14,22-23,26-27H2,1-6H3/p-1/t31?,39-,40?,42?/m1/s1
InChIKeyYXGCIXMFSAWRFA-OHIHLROTSA-M
XLogP8.99
TPSA87.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.93
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane?
The IUPAC name of [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane (CID 164670691) is [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane.
What is the SMILES notation for [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane?
The canonical SMILES for [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane is COCOC1CC2CCc3ccc(OC)c(c3)Oc3ccc(cc3S(C)([O-])c3ccc(C)cc3)CCc3cc(OC)ccc3C1[C@H](OCOC)C2.
What is the InChIKey of [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane?
The InChIKey is YXGCIXMFSAWRFA-OHIHLROTSA-M. The full InChI is InChI=1S/C42H52O8S/c1-28-7-16-34(17-8-28)51(6,43)41-24-30-11-14-32-25-33(46-4)15-18-35(32)42-39(48-26-44-2)22-31(23-40(42)49-27-45-3)10-9-29-12-19-36(47-5)38(21-29)50-37(41)20-13-30/h7-8,12-13,15-21,24-25,31,39-40,42-43H,9-11,14,22-23,26-27H2,1-6H3/p-1/t31?,39-,40?,42?/m1/s1.
What are the key properties of [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane?
[(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane has a molecular weight of 715.93 g/mol, XLogP of 8.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(24R)-5,16-dimethoxy-24,25-bis(methoxymethoxy)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-2(7),3,5,10,12,15,17,19(27),28-nonaen-12-yl]-methyl-(4-methylphenyl)-oxido-λ4-sulfane is sourced from PubChem (CID 164670691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).