[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C64H97N7O16 — CID 166824374

About [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 166824374) has the molecular formula C64H97N7O16 and a molecular weight of 1220.51 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-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,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 166824374
• Molecular Formula: C64H97N7O16
• Molecular Weight: 1220.51 g/mol
• Exact Mass: 1219.70
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• SMILES: CCOCCC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](N)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=O)C(C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1
• InChI: InChI=1S/C64H97N7O16/c1-10-84-29-23-55(73)69-25-27-70(28-26-69)62-66-36-46(37-67-62)38-68-63(80)86-51-22-20-45(33-54(51)83-9)32-48(65)53-35-50(72)41(4)31-43(6)57(75)58(76)56(74)42(5)30-39(2)16-12-11-13-17-40(3)52(82-8)34-47-21-19-44(7)64(81,87-47)59(77)60(78)71-24-15-14-18-49(71)61(79)85-53/h11-13,16-17,31,36-37,39,41-42,44-45,47-49,51-54,57-58,75-76,81H,10,14-15,18-30,32-35,38,65H2,1-9H3,(H,68,80)/b13-11+,16-12-,40-17+,43-31+/t39-,41-,42?,44-,45+,47+,48-,49+,51-,52+,53+,54-,57-,58+,64-/m1/s1
• InChIKey: KTJDZDAGKYSYQB-OCBWWEMESA-N
• XLogP: 5.02
• TPSA: 309.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-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,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 166824374) is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-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,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-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,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CCOCCC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](N)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=O)C(C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is KTJDZDAGKYSYQB-OCBWWEMESA-N. The full InChI is InChI=1S/C64H97N7O16/c1-10-84-29-23-55(73)69-25-27-70(28-26-69)62-66-36-46(37-67-62)38-68-63(80)86-51-22-20-45(33-54(51)83-9)32-48(65)53-35-50(72)41(4)31-43(6)57(75)58(76)56(74)42(5)30-39(2)16-12-11-13-17-40(3)52(82-8)34-47-21-19-44(7)64(81,87-47)59(77)60(78)71-24-15-14-18-49(71)61(79)85-53/h11-13,16-17,31,36-37,39,41-42,44-45,47-49,51-54,57-58,75-76,81H,10,14-15,18-30,32-35,38,65H2,1-9H3,(H,68,80)/b13-11+,16-12-,40-17+,43-31+/t39-,41-,42?,44-,45+,47+,48-,49+,51-,52+,53+,54-,57-,58+,64-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 1220.51 g/mol, XLogP of 5.02, 13 rotatable bonds, 5 hydrogen bond donors, and 20 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,23S,24E,26E,28E,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-(3-ethoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 166824374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).