14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione

C39H41NO8S — CID 157378803

About 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione

14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione (PubChem CID 157378803) has the molecular formula C39H41NO8S and a molecular weight of 683.82 g/mol. Its IUPAC name is 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione.

Molecular Properties

• Compound Name: 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
• PubChem CID: 157378803
• Molecular Formula: C39H41NO8S
• Molecular Weight: 683.82 g/mol
• Exact Mass: 683.26
• IUPAC Name: 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
• SMILES: CCCc1c(NC2CCCC2)c2c(=O)c(SCCO)c(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54
• InChI: InChI=1S/C39H41NO8S/c1-5-8-21-22-13-17(2)25(18(3)44)33-32-27(22)31-28(26-19(15-42)14-24(45)29(30(26)32)36(46)38(33)48-4)23(16-43)39(49-12-11-41)37(47)34(31)35(21)40-20-9-6-7-10-20/h13-14,20,25,40-43,46H,5-12,15-16H2,1-4H3
• InChIKey: SIVVQHSCQHCLRE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 153.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.82
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The IUPAC name of 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione (CID 157378803) is 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione.

What is the SMILES notation for 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The canonical SMILES for 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione is CCCc1c(NC2CCCC2)c2c(=O)c(SCCO)c(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54.

What is the InChIKey of 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The InChIKey is SIVVQHSCQHCLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO8S/c1-5-8-21-22-13-17(2)25(18(3)44)33-32-27(22)31-28(26-19(15-42)14-24(45)29(30(26)32)36(46)38(33)48-4)23(16-43)39(49-12-11-41)37(47)34(31)35(21)40-20-9-6-7-10-20/h13-14,20,25,40-43,46H,5-12,15-16H2,1-4H3.

What are the key properties of 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione has a molecular weight of 683.82 g/mol, XLogP of 6.08, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione is sourced from PubChem (CID 157378803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).