[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate

C67H103N5O15 — CID 161008689

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate (PubChem CID 161008689) has the molecular formula C67H103N5O15 and a molecular weight of 1218.58 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate
• PubChem CID: 161008689
• Molecular Formula: C67H103N5O15
• Molecular Weight: 1218.58 g/mol
• Exact Mass: 1217.75
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate
• SMILES: CCCOCCN1CCN(c2ncc(CCC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](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/C67H103N5O15/c1-12-33-84-34-32-70-28-30-71(31-29-70)66-68-41-51(42-69-66)23-26-59(74)85-55-25-22-50(38-58(55)82-10)37-46(5)57-40-54(73)45(4)36-48(7)61(76)62(83-11)60(75)47(6)35-43(2)18-14-13-15-19-44(3)56(81-9)39-52-24-21-49(8)67(80,87-52)63(77)64(78)72-27-17-16-20-53(72)65(79)86-57/h13-15,18-19,36,41-43,45-47,49-50,52-53,55-58,61-62,76,80H,12,16-17,20-35,37-40H2,1-11H3/b15-13+,18-14-,44-19+,48-36+/t43-,45-,46-,47-,49-,50+,52+,53+,55-,56+,57+,58-,61-,62+,67-/m1/s1
• InChIKey: QZTICHDGVDITDD-XYOKZXEASA-N
• XLogP: 7.70
• TPSA: 242.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.58
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate (CID 161008689) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate is CCCOCCN1CCN(c2ncc(CCC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](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-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate?

The InChIKey is QZTICHDGVDITDD-XYOKZXEASA-N. The full InChI is InChI=1S/C67H103N5O15/c1-12-33-84-34-32-70-28-30-71(31-29-70)66-68-41-51(42-69-66)23-26-59(74)85-55-25-22-50(38-58(55)82-10)37-46(5)57-40-54(73)45(4)36-48(7)61(76)62(83-11)60(75)47(6)35-43(2)18-14-13-15-19-44(3)56(81-9)39-52-24-21-49(8)67(80,87-52)63(77)64(78)72-27-17-16-20-53(72)65(79)86-57/h13-15,18-19,36,41-43,45-47,49-50,52-53,55-58,61-62,76,80H,12,16-17,20-35,37-40H2,1-11H3/b15-13+,18-14-,44-19+,48-36+/t43-,45-,46-,47-,49-,50+,52+,53+,55-,56+,57+,58-,61-,62+,67-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate has a molecular weight of 1218.58 g/mol, XLogP of 7.70, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,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] 3-[2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 161008689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).