22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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

C45H54N2O8S2 — CID 163101795

About 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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

22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 163101795) has the molecular formula C45H54N2O8S2 and a molecular weight of 815.07 g/mol. Its IUPAC name is 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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: 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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: 163101795
• Molecular Formula: C45H54N2O8S2
• Molecular Weight: 815.07 g/mol
• Exact Mass: 814.33
• IUPAC Name: 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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: COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1C1CCC(CC(O)CSS1)C(OC(NC1CCCC1)c1ccc(NCC(C)=O)c(CO)c1)CC(=O)CC2
• InChI: InChI=1S/C45H54N2O8S2/c1-26(49)23-46-38-16-10-30(19-31(38)24-48)45(47-32-5-3-4-6-32)55-40-22-34(51)14-8-28-11-17-39(53)44(54-2)42(28)36-15-9-27-7-13-33(50)21-37(27)43(36)41-18-12-29(40)20-35(52)25-56-57-41/h7,9-11,13,15-17,19,21,29,32,35,40-41,45-48,50,52-53H,3-6,8,12,14,18,20,22-25H2,1-2H3
• InChIKey: UKTXJMJUZMZBJU-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	815.07
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 163101795) is 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1C1CCC(CC(O)CSS1)C(OC(NC1CCCC1)c1ccc(NCC(C)=O)c(CO)c1)CC(=O)CC2.

What is the InChIKey of 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 UKTXJMJUZMZBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N2O8S2/c1-26(49)23-46-38-16-10-30(19-31(38)24-48)45(47-32-5-3-4-6-32)55-40-22-34(51)14-8-28-11-17-39(53)44(54-2)42(28)36-15-9-27-7-13-33(50)21-37(27)43(36)41-18-12-29(40)20-35(52)25-56-57-41/h7,9-11,13,15-17,19,21,29,32,35,40-41,45-48,50,52-53H,3-6,8,12,14,18,20,22-25H2,1-2H3.

What are the key properties of 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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?

22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 815.07 g/mol, XLogP of 8.52, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-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 163101795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).