5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one

C31H37NO6S2 — CID 162831637

About 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one

5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one (PubChem CID 162831637) has the molecular formula C31H37NO6S2 and a molecular weight of 583.77 g/mol. Its IUPAC name is 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one.

Molecular Properties

• Compound Name: 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
• PubChem CID: 162831637
• Molecular Formula: C31H37NO6S2
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.21
• IUPAC Name: 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
• SMILES: CNCOC1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2C2CCC1CC(O)CSS2
• InChI: InChI=1S/C31H37NO6S2/c1-32-17-38-27-15-22(34)9-4-19-6-11-26(36)31(37-2)29(19)24-10-5-18-3-8-21(33)14-25(18)30(24)28-12-7-20(27)13-23(35)16-39-40-28/h3,5-6,8,10-11,14,20,23,27-28,32-33,35-36H,4,7,9,12-13,15-17H2,1-2H3
• InChIKey: OERYIYLVVSNKNF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one?

The IUPAC name of 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one (CID 162831637) is 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one.

What is the SMILES notation for 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one?

The canonical SMILES for 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one is CNCOC1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2C2CCC1CC(O)CSS2.

What is the InChIKey of 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one?

The InChIKey is OERYIYLVVSNKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S2/c1-32-17-38-27-15-22(34)9-4-19-6-11-26(36)31(37-2)29(19)24-10-5-18-3-8-21(33)14-25(18)30(24)28-12-7-20(27)13-23(35)16-39-40-28/h3,5-6,8,10-11,14,20,23,27-28,32-33,35-36H,4,7,9,12-13,15-17H2,1-2H3.

What are the key properties of 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one?

5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one has a molecular weight of 583.77 g/mol, XLogP of 5.98, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one is sourced from PubChem (CID 162831637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).