(3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol

C40H50O10S2 — CID 163098942

About (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol

(3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol (PubChem CID 163098942) has the molecular formula C40H50O10S2 and a molecular weight of 754.96 g/mol. Its IUPAC name is (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol.

Molecular Properties

• Compound Name: (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol
• PubChem CID: 163098942
• Molecular Formula: C40H50O10S2
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.28
• IUPAC Name: (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol
• SMILES: COc1c(O)c(OC2CCCCC2)cc([C@@H]2Oc3cc(OCCO)c4c5c3[C@@H](CSSCC[C@H](C)CC[C@H](c3cc(O)ccc3-4)[C@@H]5CO)[C@H]2O)c1O
• InChI: InChI=1S/C40H50O10S2/c1-21-8-10-24-26-16-22(43)9-11-25(26)33-30(48-14-13-41)18-31-34(35(33)28(24)19-42)29(20-52-51-15-12-21)37(45)39(50-31)27-17-32(38(46)40(47-2)36(27)44)49-23-6-4-3-5-7-23/h9,11,16-18,21,23-24,28-29,37,39,41-46H,3-8,10,12-15,19-20H2,1-2H3/t21-,24-,28+,29-,37-,39+/m1/s1
• InChIKey: MYEYQYFZQQAUKG-ORMRNFGASA-N
• XLogP: 7.51
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol?

The IUPAC name of (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol (CID 163098942) is (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol.

What is the SMILES notation for (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol?

The canonical SMILES for (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol is COc1c(O)c(OC2CCCCC2)cc([C@@H]2Oc3cc(OCCO)c4c5c3[C@@H](CSSCC[C@H](C)CC[C@H](c3cc(O)ccc3-4)[C@@H]5CO)[C@H]2O)c1O.

What is the InChIKey of (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol?

The InChIKey is MYEYQYFZQQAUKG-ORMRNFGASA-N. The full InChI is InChI=1S/C40H50O10S2/c1-21-8-10-24-26-16-22(43)9-11-25(26)33-30(48-14-13-41)18-31-34(35(33)28(24)19-42)29(20-52-51-15-12-21)37(45)39(50-31)27-17-32(38(46)40(47-2)36(27)44)49-23-6-4-3-5-7-23/h9,11,16-18,21,23-24,28-29,37,39,41-46H,3-8,10,12-15,19-20H2,1-2H3/t21-,24-,28+,29-,37-,39+/m1/s1.

What are the key properties of (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol?

(3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol has a molecular weight of 754.96 g/mol, XLogP of 7.51, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,11R,14S,26S)-3-(5-cyclohexyloxy-2,4-dihydroxy-3-methoxyphenyl)-22-(2-hydroxyethoxy)-26-(hydroxymethyl)-11-methyl-2-oxa-7,8-dithiapentacyclo[12.9.3.05,24.015,20.021,25]hexacosa-1(23),15(20),16,18,21,24-hexaene-4,17-diol is sourced from PubChem (CID 163098942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).