[(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate

C60H91NO17 — CID 123831066

About [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate

[(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate (PubChem CID 123831066) has the molecular formula C60H91NO17 and a molecular weight of 1098.38 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate
• PubChem CID: 123831066
• Molecular Formula: C60H91NO17
• Molecular Weight: 1098.38 g/mol
• Exact Mass: 1097.63
• IUPAC Name: [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate
• SMILES: C=C(C)C(=O)OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C60H91NO17/c1-35(2)56(68)75-34-59(10,33-62)58(70)77-47-25-23-43(30-50(47)73-12)29-39(6)49-32-46(63)38(5)28-41(8)52(65)53(74-13)51(64)40(7)27-36(3)19-15-14-16-20-37(4)48(72-11)31-44-24-22-42(9)60(71,78-44)54(66)55(67)61-26-18-17-21-45(61)57(69)76-49/h14-16,19-20,28,36,39-45,47-50,52-53,62,65,71H,1,17-18,21-27,29-34H2,2-13H3/b16-14?,19-15?,37-20?,38-28-/t36?,39-,40+,41?,42+,43-,44-,45?,47+,48-,49-,50+,52+,53?,59?,60+/m0/s1
• InChIKey: OUSQULGNLIQMPV-DPACVOECSA-N
• XLogP: 6.85
• TPSA: 248.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.38
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate?

The IUPAC name of [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate (CID 123831066) is [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate?

The canonical SMILES for [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate is C=C(C)C(=O)OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC.

What is the InChIKey of [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate?

The InChIKey is OUSQULGNLIQMPV-DPACVOECSA-N. The full InChI is InChI=1S/C60H91NO17/c1-35(2)56(68)75-34-59(10,33-62)58(70)77-47-25-23-43(30-50(47)73-12)29-39(6)49-32-46(63)38(5)28-41(8)52(65)53(74-13)51(64)40(7)27-36(3)19-15-14-16-20-37(4)48(72-11)31-44-24-22-42(9)60(71,78-44)54(66)55(67)61-26-18-17-21-45(61)57(69)76-49/h14-16,19-20,28,36,39-45,47-50,52-53,62,65,71H,1,17-18,21-27,29-34H2,2-13H3/b16-14?,19-15?,37-20?,38-28-/t36?,39-,40+,41?,42+,43-,44-,45?,47+,48-,49-,50+,52+,53?,59?,60+/m0/s1.

What are the key properties of [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate?

[(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate has a molecular weight of 1098.38 g/mol, XLogP of 6.85, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2S)-2-[(1R,12S,15E,18R,21R,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 123831066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).