[(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate

C54H84N2O14S — CID 10396245

About [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate

[(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate (PubChem CID 10396245) has the molecular formula C54H84N2O14S and a molecular weight of 1017.33 g/mol. Its IUPAC name is [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate.

Molecular Properties

• Compound Name: [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate
• PubChem CID: 10396245
• Molecular Formula: C54H84N2O14S
• Molecular Weight: 1017.33 g/mol
• Exact Mass: 1016.56
• IUPAC Name: [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate
• SMILES: COC1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)CC2CC[C@@H](OC(=O)NCCS)C(OC)C2)CC(=O)C(C)/C=C(\C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C54H84N2O14S/c1-32-16-12-11-13-17-33(2)44(65-8)30-40-21-19-38(7)54(64,70-40)50(60)51(61)56-24-15-14-18-41(56)52(62)68-45(31-42(57)34(3)27-37(6)48(59)49(67-10)47(58)36(5)26-32)35(4)28-39-20-22-43(46(29-39)66-9)69-53(63)55-23-25-71/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,59,64,71H,14-15,18-26,28-31H2,1-10H3,(H,55,63)/b13-11+,16-12-,33-17+,37-27+/t32?,34?,35?,36-,38-,39?,40?,41+,43-,44?,45?,46?,48-,49?,54-/m1/s1
• InChIKey: NEJZFFDWZOWFPA-AQKYVDDLSA-N
• XLogP: 6.84
• TPSA: 213.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.33
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate?

The IUPAC name of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate (CID 10396245) is [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate.

What is the SMILES notation for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate?

The canonical SMILES for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate is COC1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)CC2CC[C@@H](OC(=O)NCCS)C(OC)C2)CC(=O)C(C)/C=C(\C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C\C=C\C=C\1C.

What is the InChIKey of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate?

The InChIKey is NEJZFFDWZOWFPA-AQKYVDDLSA-N. The full InChI is InChI=1S/C54H84N2O14S/c1-32-16-12-11-13-17-33(2)44(65-8)30-40-21-19-38(7)54(64,70-40)50(60)51(61)56-24-15-14-18-41(56)52(62)68-45(31-42(57)34(3)27-37(6)48(59)49(67-10)47(58)36(5)26-32)35(4)28-39-20-22-43(46(29-39)66-9)69-53(63)55-23-25-71/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,59,64,71H,14-15,18-26,28-31H2,1-10H3,(H,55,63)/b13-11+,16-12-,33-17+,37-27+/t32?,34?,35?,36-,38-,39?,40?,41+,43-,44?,45?,46?,48-,49?,54-/m1/s1.

What are the key properties of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate?

[(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate has a molecular weight of 1017.33 g/mol, XLogP of 6.84, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24E,26E,28E,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 10396245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).