methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate

C62H90N2O17 — CID 11766757

About methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate

methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 11766757) has the molecular formula C62H90N2O17 and a molecular weight of 1135.40 g/mol. Its IUPAC name is methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 11766757
• Molecular Formula: C62H90N2O17
• Molecular Weight: 1135.40 g/mol
• Exact Mass: 1134.62
• IUPAC Name: methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)C(Cc1ccc(O)cc1)NC(=O)O[C@@H]1CCC(CC(C)C2CC(=O)C(C)/C=C(\C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C\C=C\C=C(/C)C(OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC1OC
• InChI: InChI=1S/C62H90N2O17/c1-36-17-13-12-14-18-37(2)51(75-8)34-46-26-20-42(7)62(74,81-46)57(69)58(70)64-28-16-15-19-48(64)60(72)79-52(35-49(66)38(3)30-41(6)55(68)56(77-10)54(67)40(5)29-36)39(4)31-44-23-27-50(53(33-44)76-9)80-61(73)63-47(59(71)78-11)32-43-21-24-45(65)25-22-43/h12-14,17-18,21-22,24-25,30,36,38-40,42,44,46-48,50-53,55-56,65,68,74H,15-16,19-20,23,26-29,31-35H2,1-11H3,(H,63,73)/b14-12+,17-13-,37-18+,41-30+/t36?,38?,39?,40-,42-,44?,46?,47?,48+,50-,51?,52?,53?,55-,56?,62-/m1/s1
• InChIKey: SJCBLGUWNBQUIN-JTXHSPIDSA-N
• XLogP: 7.40
• TPSA: 260.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.40
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate (CID 11766757) is methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)O[C@@H]1CCC(CC(C)C2CC(=O)C(C)/C=C(\C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C\C=C\C=C(/C)C(OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC1OC.

What is the InChIKey of methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is SJCBLGUWNBQUIN-JTXHSPIDSA-N. The full InChI is InChI=1S/C62H90N2O17/c1-36-17-13-12-14-18-37(2)51(75-8)34-46-26-20-42(7)62(74,81-46)57(69)58(70)64-28-16-15-19-48(64)60(72)79-52(35-49(66)38(3)30-41(6)55(68)56(77-10)54(67)40(5)29-36)39(4)31-44-23-27-50(53(33-44)76-9)80-61(73)63-47(59(71)78-11)32-43-21-24-45(65)25-22-43/h12-14,17-18,21-22,24-25,30,36,38-40,42,44,46-48,50-53,55-56,65,68,74H,15-16,19-20,23,26-29,31-35H2,1-11H3,(H,63,73)/b14-12+,17-13-,37-18+,41-30+/t36?,38?,39?,40-,42-,44?,46?,47?,48+,50-,51?,52?,53?,55-,56?,62-/m1/s1.

What are the key properties of methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate?

methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 1135.40 g/mol, XLogP of 7.40, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(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]oxycarbonylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 11766757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).