12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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

C44H54N2O7S2 — CID 162827193

About 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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

12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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 162827193) has the molecular formula C44H54N2O7S2 and a molecular weight of 787.06 g/mol. Its IUPAC name is 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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: 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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: 162827193
• Molecular Formula: C44H54N2O7S2
• Molecular Weight: 787.06 g/mol
• Exact Mass: 786.34
• IUPAC Name: 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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)cc3c1CSSCCCCC(OC(NC1CCCCC1)c1ccc(NCC(C)=O)c(CO)c1)CC(=O)CC2
• InChI: InChI=1S/C44H54N2O7S2/c1-28(48)25-45-40-19-14-31(22-32(40)26-47)44(46-33-8-4-3-5-9-33)53-36-10-6-7-21-54-55-27-39-37(18-13-29-11-16-35(50)24-38(29)39)42-30(12-17-34(49)23-36)15-20-41(51)43(42)52-2/h11,13-16,18-20,22,24,33,36,44-47,50-51H,3-10,12,17,21,23,25-27H2,1-2H3
• InChIKey: TWSLQAZHPDXUBG-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.06
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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 162827193) is 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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)cc3c1CSSCCCCC(OC(NC1CCCCC1)c1ccc(NCC(C)=O)c(CO)c1)CC(=O)CC2.

What is the InChIKey of 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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 TWSLQAZHPDXUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O7S2/c1-28(48)25-45-40-19-14-31(22-32(40)26-47)44(46-33-8-4-3-5-9-33)53-36-10-6-7-21-54-55-27-39-37(18-13-29-11-16-35(50)24-38(29)39)42-30(12-17-34(49)23-36)15-20-41(51)43(42)52-2/h11,13-16,18-20,22,24,33,36,44-47,50-51H,3-10,12,17,21,23,25-27H2,1-2H3.

What are the key properties of 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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?

12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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 787.06 g/mol, XLogP of 9.38, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-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 162827193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).