(1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one

C29H32O6S2 — CID 163096169

About (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one

(1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one (PubChem CID 163096169) has the molecular formula C29H32O6S2 and a molecular weight of 540.70 g/mol. Its IUPAC name is (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one.

Molecular Properties

• Compound Name: (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
• PubChem CID: 163096169
• Molecular Formula: C29H32O6S2
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.16
• IUPAC Name: (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
• SMILES: COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSS[C@H]1CC[C@H](C[C@H]1O)[C@@H](O)CC(=O)CC2
• InChI: InChI=1S/C29H32O6S2/c1-35-29-24(32)10-5-17-3-8-20(31)14-25(33)18-6-11-27(26(34)12-18)37-36-15-23-21(28(17)29)9-4-16-2-7-19(30)13-22(16)23/h2,4-5,7,9-10,13,18,25-27,30,32-34H,3,6,8,11-12,14-15H2,1H3/t18-,25+,26-,27+/m1/s1
• InChIKey: JBVWVZYUXLXYMK-ODOWTIOMSA-N
• XLogP: 5.60
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one?

The IUPAC name of (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one (CID 163096169) is (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one.

What is the SMILES notation for (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one?

The canonical SMILES for (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one is COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSS[C@H]1CC[C@H](C[C@H]1O)[C@@H](O)CC(=O)CC2.

What is the InChIKey of (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one?

The InChIKey is JBVWVZYUXLXYMK-ODOWTIOMSA-N. The full InChI is InChI=1S/C29H32O6S2/c1-35-29-24(32)10-5-17-3-8-20(31)14-25(33)18-6-11-27(26(34)12-18)37-36-15-23-21(28(17)29)9-4-16-2-7-19(30)13-22(16)23/h2,4-5,7,9-10,13,18,25-27,30,32-34H,3,6,8,11-12,14-15H2,1H3/t18-,25+,26-,27+/m1/s1.

What are the key properties of (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one?

(1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one has a molecular weight of 540.70 g/mol, XLogP of 5.60, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one is sourced from PubChem (CID 163096169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).