[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate

C63H93BINO16 — CID 173466073

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate (PubChem CID 173466073) has the molecular formula C63H93BINO16 and a molecular weight of 1258.14 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate
• PubChem CID: 173466073
• Molecular Formula: C63H93BINO16
• Molecular Weight: 1258.14 g/mol
• Exact Mass: 1257.56
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate
• 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](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COB(c4ccccc4)OC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@](C)(O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CC(I)C=CC=C1C
• InChI: InChI=1S/C63H93BINO16/c1-38-29-42(5)55(68)57(77-12)62(9,73)44(7)31-40(3)50(67)35-53(41(4)32-45-25-27-51(54(33-45)76-11)81-60(72)61(8)36-78-64(79-37-61)46-20-14-13-15-21-46)80-59(71)49-23-16-17-28-66(49)58(70)56(69)63(74)43(6)24-26-48(82-63)34-52(75-10)39(2)19-18-22-47(65)30-38/h13-15,18-22,31,38,40-43,45,47-49,51-54,57,73-74H,16-17,23-30,32-37H2,1-12H3/b22-18?,39-19?,44-31-/t38-,40+,41+,42+,43+,45-,47?,48-,49-,51+,52-,53-,54+,57-,62-,63+/m0/s1
• InChIKey: SWQQNGLOANWSMP-NVDLESBBSA-N
• XLogP: 8.21
• TPSA: 219.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.14
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate (CID 173466073) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate 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](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COB(c4ccccc4)OC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@](C)(O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CC(I)C=CC=C1C.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate?

The InChIKey is SWQQNGLOANWSMP-NVDLESBBSA-N. The full InChI is InChI=1S/C63H93BINO16/c1-38-29-42(5)55(68)57(77-12)62(9,73)44(7)31-40(3)50(67)35-53(41(4)32-45-25-27-51(54(33-45)76-11)81-60(72)61(8)36-78-64(79-37-61)46-20-14-13-15-21-46)80-59(71)49-23-16-17-28-66(49)58(70)56(69)63(74)43(6)24-26-48(82-63)34-52(75-10)39(2)19-18-22-47(65)30-38/h13-15,18-22,31,38,40-43,45,47-49,51-54,57,73-74H,16-17,23-30,32-37H2,1-12H3/b22-18?,39-19?,44-31-/t38-,40+,41+,42+,43+,45-,47?,48-,49-,51+,52-,53-,54+,57-,62-,63+/m0/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate has a molecular weight of 1258.14 g/mol, XLogP of 8.21, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-25-iodo-19,30-dimethoxy-15,17,18,21,23,29,35-heptamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-12-yl]propyl]-2-methoxycyclohexyl] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate is sourced from PubChem (CID 173466073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).