13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol

C37H44O9S2 — CID 162935605

IUPAC13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol
SMILESCOc1cc(C2Oc3cc(OCCO)c4c5c3C(CSSC3CCCC(CCC(c6cc(O)ccc6-4)C5CO)C3)C2O)cc(OC)c1O
InChIInChI=1S/C37H44O9S2/c1-43-30-13-20(14-31(44-2)36(30)42)37-35(41)27-18-47-48-22-5-3-4-19(12-22)6-8-23-25-15-21(40)7-9-24(25)32-28(45-11-10-38)16-29(46-37)33(27)34(32)26(23)17-39/h7,9,13-16,19,22-23,26-27,35,37-42H,3-6,8,10-12,17-18H2,1-2H3
InChIKeyWTTMGKRANVEFIH-UHFFFAOYSA-N
MW696.88 g/mol
LogP6.64
Rot. Bonds7

About 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol

13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol (PubChem CID 162935605) has the molecular formula C37H44O9S2 and a molecular weight of 696.88 g/mol. Its IUPAC name is 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol.

Molecular Properties

Compound Name13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol
PubChem CID162935605
Molecular FormulaC37H44O9S2
Molecular Weight696.88 g/mol
Exact Mass696.24
IUPAC Name13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol
SMILESCOc1cc(C2Oc3cc(OCCO)c4c5c3C(CSSC3CCCC(CCC(c6cc(O)ccc6-4)C5CO)C3)C2O)cc(OC)c1O
InChIInChI=1S/C37H44O9S2/c1-43-30-13-20(14-31(44-2)36(30)42)37-35(41)27-18-47-48-22-5-3-4-19(12-22)6-8-23-25-15-21(40)7-9-24(25)32-28(45-11-10-38)16-29(46-37)33(27)34(32)26(23)17-39/h7,9,13-16,19,22-23,26-27,35,37-42H,3-6,8,10-12,17-18H2,1-2H3
InChIKeyWTTMGKRANVEFIH-UHFFFAOYSA-N
XLogP6.64
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol?
The IUPAC name of 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol (CID 162935605) is 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol.
What is the SMILES notation for 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol?
The canonical SMILES for 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol is COc1cc(C2Oc3cc(OCCO)c4c5c3C(CSSC3CCCC(CCC(c6cc(O)ccc6-4)C5CO)C3)C2O)cc(OC)c1O.
What is the InChIKey of 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol?
The InChIKey is WTTMGKRANVEFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O9S2/c1-43-30-13-20(14-31(44-2)36(30)42)37-35(41)27-18-47-48-22-5-3-4-19(12-22)6-8-23-25-15-21(40)7-9-24(25)32-28(45-11-10-38)16-29(46-37)33(27)34(32)26(23)17-39/h7,9,13-16,19,22-23,26-27,35,37-42H,3-6,8,10-12,17-18H2,1-2H3.
What are the key properties of 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol?
13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol has a molecular weight of 696.88 g/mol, XLogP of 6.64, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol is sourced from PubChem (CID 162935605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).