[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate

C57H87NO20 — CID 158347684

About [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate

[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate (PubChem CID 158347684) has the molecular formula C57H87NO20 and a molecular weight of 1106.31 g/mol. Its IUPAC name is [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate.

Molecular Properties

• Compound Name: [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate
• PubChem CID: 158347684
• Molecular Formula: C57H87NO20
• Molecular Weight: 1106.31 g/mol
• Exact Mass: 1105.58
• IUPAC Name: [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate
• 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)O[C@@]3(O)OC[C@H](O)[C@H](O)C3O)[C@H](OC)C2)CC(=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=CC=C1C
• InChI: InChI=1S/C57H87NO20/c1-31-16-12-11-13-17-32(2)44(71-8)28-39-21-19-37(7)56(69,77-39)52(65)53(66)58-23-15-14-18-40(58)54(67)75-45(29-41(59)33(3)25-36(6)48(62)50(73-10)47(61)35(5)24-31)34(4)26-38-20-22-43(46(27-38)72-9)76-55(68)78-57(70)51(64)49(63)42(60)30-74-57/h11-13,16-17,25,31,33-35,37-40,42-46,48-51,60,62-64,69-70H,14-15,18-24,26-30H2,1-10H3/b13-11?,16-12+,32-17?,36-25-/t31-,33-,34-,35-,37-,38-,39+,40+,42+,43-,44+,45+,46-,48-,49+,50+,51?,56-,57+/m1/s1
• InChIKey: FORKYIYRDKMOHV-OGEMPNQRSA-N
• XLogP: 4.10
• TPSA: 300.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.31
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate?

The IUPAC name of [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate (CID 158347684) is [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate.

What is the SMILES notation for [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate?

The canonical SMILES for [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate 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)O[C@@]3(O)OC[C@H](O)[C@H](O)C3O)[C@H](OC)C2)CC(=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=CC=C1C.

What is the InChIKey of [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate?

The InChIKey is FORKYIYRDKMOHV-OGEMPNQRSA-N. The full InChI is InChI=1S/C57H87NO20/c1-31-16-12-11-13-17-32(2)44(71-8)28-39-21-19-37(7)56(69,77-39)52(65)53(66)58-23-15-14-18-40(58)54(67)75-45(29-41(59)33(3)25-36(6)48(62)50(73-10)47(61)35(5)24-31)34(4)26-38-20-22-43(46(27-38)72-9)76-55(68)78-57(70)51(64)49(63)42(60)30-74-57/h11-13,16-17,25,31,33-35,37-40,42-46,48-51,60,62-64,69-70H,14-15,18-24,26-30H2,1-10H3/b13-11?,16-12+,32-17?,36-25-/t31-,33-,34-,35-,37-,38-,39+,40+,42+,43-,44+,45+,46-,48-,49+,50+,51?,56-,57+/m1/s1.

What are the key properties of [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate?

[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate has a molecular weight of 1106.31 g/mol, XLogP of 4.10, 8 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,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] [(2S,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl] carbonate is sourced from PubChem (CID 158347684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).