[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate

C61H91N7O15 — CID 174098740

About [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate (PubChem CID 174098740) has the molecular formula C61H91N7O15 and a molecular weight of 1162.43 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 174098740
• Molecular Formula: C61H91N7O15
• Molecular Weight: 1162.43 g/mol
• Exact Mass: 1161.66
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](N)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(C(C)=O)CC4)nc3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
• InChI: InChI=1S/C61H91N7O15/c1-36-15-11-10-12-16-37(2)50(79-8)31-45-20-18-41(6)61(78,83-45)56(74)57(75)68-22-14-13-17-47(68)58(76)81-51(32-48(70)38(3)28-40(5)54(72)55(73)53(71)39(4)27-36)46(62)29-43-19-21-49(52(30-43)80-9)82-60(77)65-35-44-33-63-59(64-34-44)67-25-23-66(24-26-67)42(7)69/h10-12,15-16,28,33-34,36,38-39,41,43,45-47,49-52,54-55,72-73,78H,13-14,17-27,29-32,35,62H2,1-9H3,(H,65,77)/b12-10?,15-11+,37-16?,40-28-/t36-,38-,39-,41-,43+,45+,46-,47+,49-,50+,51+,52-,54-,55+,61-/m1/s1
• InChIKey: SUKYQTBLFGSEPN-CZGSVWCISA-N
• XLogP: 4.61
• TPSA: 299.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.43
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate (CID 174098740) is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](N)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(C(C)=O)CC4)nc3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate?

The InChIKey is SUKYQTBLFGSEPN-CZGSVWCISA-N. The full InChI is InChI=1S/C61H91N7O15/c1-36-15-11-10-12-16-37(2)50(79-8)31-45-20-18-41(6)61(78,83-45)56(74)57(75)68-22-14-13-17-47(68)58(76)81-51(32-48(70)38(3)28-40(5)54(72)55(73)53(71)39(4)27-36)46(62)29-43-19-21-49(52(30-43)80-9)82-60(77)65-35-44-33-63-59(64-34-44)67-25-23-66(24-26-67)42(7)69/h10-12,15-16,28,33-34,36,38-39,41,43,45-47,49-52,54-55,72-73,78H,13-14,17-27,29-32,35,62H2,1-9H3,(H,65,77)/b12-10?,15-11+,37-16?,40-28-/t36-,38-,39-,41-,43+,45+,46-,47+,49-,50+,51+,52-,54-,55+,61-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate has a molecular weight of 1162.43 g/mol, XLogP of 4.61, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 174098740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).