(12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

C39H47NO7S2 — CID 162879019

About (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

(12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (PubChem CID 162879019) has the molecular formula C39H47NO7S2 and a molecular weight of 705.94 g/mol. Its IUPAC name is (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.

Molecular Properties

• Compound Name: (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
• PubChem CID: 162879019
• Molecular Formula: C39H47NO7S2
• Molecular Weight: 705.94 g/mol
• Exact Mass: 705.28
• IUPAC Name: (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
• SMILES: COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSCCCC[C@@H](O[C@H](NCCCCO)c1cccc(CO)c1)CC(=O)CC2
• InChI: InChI=1S/C39H47NO7S2/c1-46-38-36(45)17-13-28-11-15-30(43)22-32(47-39(40-18-3-4-19-41)29-8-6-7-26(21-29)24-42)9-2-5-20-48-49-25-35-33(37(28)38)16-12-27-10-14-31(44)23-34(27)35/h6-8,10,12-14,16-17,21,23,32,39-42,44-45H,2-5,9,11,15,18-20,22,24-25H2,1H3/t32-,39+/m1/s1
• InChIKey: GTNWTMPSXPSDCU-YSVKQWHRSA-N
• XLogP: 7.82
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.94
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?

The IUPAC name of (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (CID 162879019) is (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.

What is the SMILES notation for (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?

The canonical SMILES for (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSCCCC[C@@H](O[C@H](NCCCCO)c1cccc(CO)c1)CC(=O)CC2.

What is the InChIKey of (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?

The InChIKey is GTNWTMPSXPSDCU-YSVKQWHRSA-N. The full InChI is InChI=1S/C39H47NO7S2/c1-46-38-36(45)17-13-28-11-15-30(43)22-32(47-39(40-18-3-4-19-41)29-8-6-7-26(21-29)24-42)9-2-5-20-48-49-25-35-33(37(28)38)16-12-27-10-14-31(44)23-34(27)35/h6-8,10,12-14,16-17,21,23,32,39-42,44-45H,2-5,9,11,15,18-20,22,24-25H2,1H3/t32-,39+/m1/s1.

What are the key properties of (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?

(12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one has a molecular weight of 705.94 g/mol, XLogP of 7.82, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is sourced from PubChem (CID 162879019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).