[(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate

C59H91NO20 — CID 11480255

About [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate

[(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate (PubChem CID 11480255) has the molecular formula C59H91NO20 and a molecular weight of 1134.36 g/mol. Its IUPAC name is [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate.

Molecular Properties

• Compound Name: [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate
• PubChem CID: 11480255
• Molecular Formula: C59H91NO20
• Molecular Weight: 1134.36 g/mol
• Exact Mass: 1133.61
• IUPAC Name: [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](OC(=O)OC2(CO)OC[C@H](OC)[C@H](O)[C@H]2O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C59H91NO20/c1-33-17-13-12-14-18-34(2)45(72-8)29-41-22-20-39(7)59(71,79-41)54(67)55(68)60-24-16-15-19-42(60)56(69)77-46(36(4)27-40-21-23-43(62)47(28-40)73-9)30-44(63)35(3)26-38(6)51(52(75-11)49(64)37(5)25-33)78-57(70)80-58(32-61)53(66)50(65)48(74-10)31-76-58/h12-14,17-18,26,33,35-37,39-43,45-48,50-53,61-62,65-66,71H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13-,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42?,43-,45+,46+,47-,48+,50+,51-,52+,53-,58?,59-/m1/s1
• InChIKey: GMMSGYMWKQQBOV-FJTSYJMBSA-N
• XLogP: 4.80
• TPSA: 289.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.36
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate?

The IUPAC name of [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate (CID 11480255) is [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate.

What is the SMILES notation for [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate?

The canonical SMILES for [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](OC(=O)OC2(CO)OC[C@H](OC)[C@H](O)[C@H]2O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate?

The InChIKey is GMMSGYMWKQQBOV-FJTSYJMBSA-N. The full InChI is InChI=1S/C59H91NO20/c1-33-17-13-12-14-18-34(2)45(72-8)29-41-22-20-39(7)59(71,79-41)54(67)55(68)60-24-16-15-19-42(60)56(69)77-46(36(4)27-40-21-23-43(62)47(28-40)73-9)30-44(63)35(3)26-38(6)51(52(75-11)49(64)37(5)25-33)78-57(70)80-58(32-61)53(66)50(65)48(74-10)31-76-58/h12-14,17-18,26,33,35-37,39-43,45-48,50-53,61-62,65-66,71H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13-,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42?,43-,45+,46+,47-,48+,50+,51-,52+,53-,58?,59-/m1/s1.

What are the key properties of [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate?

[(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate has a molecular weight of 1134.36 g/mol, XLogP of 4.80, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxan-2-yl] [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] carbonate is sourced from PubChem (CID 11480255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).