(1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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

C35H40O7S2 — CID 162831661

About (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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

(1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 162831661) has the molecular formula C35H40O7S2 and a molecular weight of 636.83 g/mol. Its IUPAC name is (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 Name: (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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: 162831661
• Molecular Formula: C35H40O7S2
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.22
• IUPAC Name: (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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
• SMILES: COc1cc([C@@H]2Oc3cc(OC)c4c5c3[C@H](CSS[C@@H]3CCC[C@H](CC[C@@H](C5)c5cc(O)ccc5-4)C3)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C35H40O7S2/c1-39-27-16-28-32-25-12-19(24-15-21(36)9-10-23(24)31(25)27)8-7-18-5-4-6-22(11-18)44-43-17-26(32)33(37)35(42-28)20-13-29(40-2)34(38)30(14-20)41-3/h9-10,13-16,18-19,22,26,33,35-38H,4-8,11-12,17H2,1-3H3/t18-,19+,22-,26+,33-,35+/m1/s1
• InChIKey: QFRWYUGDTDFVAP-JPYFWSMLSA-N
• XLogP: 7.74
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 162831661) is (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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([C@@H]2Oc3cc(OC)c4c5c3[C@H](CSS[C@@H]3CCC[C@H](CC[C@@H](C5)c5cc(O)ccc5-4)C3)[C@H]2O)cc(OC)c1O.

What is the InChIKey of (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 QFRWYUGDTDFVAP-JPYFWSMLSA-N. The full InChI is InChI=1S/C35H40O7S2/c1-39-27-16-28-32-25-12-19(24-15-21(36)9-10-23(24)31(25)27)8-7-18-5-4-6-22(11-18)44-43-17-26(32)33(37)35(42-28)20-13-29(40-2)34(38)30(14-20)41-3/h9-10,13-16,18-19,22,26,33,35-38H,4-8,11-12,17H2,1-3H3/t18-,19+,22-,26+,33-,35+/m1/s1.

What are the key properties of (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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?

(1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 636.83 g/mol, XLogP of 7.74, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13S,14R,15S,19R,23R)-13-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-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 162831661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).