8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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

C37H41NO6S2 — CID 162924615

About 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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

8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 162924615) has the molecular formula C37H41NO6S2 and a molecular weight of 659.87 g/mol. Its IUPAC name is 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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: 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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: 162924615
• Molecular Formula: C37H41NO6S2
• Molecular Weight: 659.87 g/mol
• Exact Mass: 659.24
• IUPAC Name: 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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: CNC(OC1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2CSSC2CCC1CC2)c1cccc(O)c1
• InChI: InChI=1S/C37H41NO6S2/c1-38-37(25-4-3-5-26(39)18-25)44-34-20-28(41)13-7-24-11-17-33(42)36(43-2)35(24)30-16-10-22-6-12-27(40)19-31(22)32(30)21-45-46-29-14-8-23(34)9-15-29/h3-6,10-12,16-19,23,29,34,37-40,42H,7-9,13-15,20-21H2,1-2H3
• InChIKey: HZJZSOFWNCDUKN-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	8.28
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 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 162924615) is 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 CNC(OC1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2CSSC2CCC1CC2)c1cccc(O)c1.

What is the InChIKey of 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 HZJZSOFWNCDUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO6S2/c1-38-37(25-4-3-5-26(39)18-25)44-34-20-28(41)13-7-24-11-17-33(42)36(43-2)35(24)30-16-10-22-6-12-27(40)19-31(22)32(30)21-45-46-29-14-8-23(34)9-15-29/h3-6,10-12,16-19,23,29,34,37-40,42H,7-9,13-15,20-21H2,1-2H3.

What are the key properties of 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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?

8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 659.87 g/mol, XLogP of 8.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-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 162924615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).