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

C60H93NO21 — CID 11286279

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

[(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate (PubChem CID 11286279) has the molecular formula C60H93NO21 and a molecular weight of 1164.39 g/mol. Its IUPAC name is [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate.

Molecular Properties

• Compound Name: [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate
• PubChem CID: 11286279
• Molecular Formula: C60H93NO21
• Molecular Weight: 1164.39 g/mol
• Exact Mass: 1163.62
• IUPAC Name: [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-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)CC2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](OC(=O)OC2(CO)OC[C@H](O)[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/C60H93NO21/c1-34-16-12-11-13-17-35(2)47(74-8)30-42-21-19-40(7)60(73,81-42)55(69)56(70)61-23-15-14-18-43(61)57(71)79-48(37(4)28-41-20-22-46(77-25-24-62)49(29-41)75-9)31-44(64)36(3)27-39(6)52(53(76-10)50(66)38(5)26-34)80-58(72)82-59(33-63)54(68)51(67)45(65)32-78-59/h11-13,16-17,27,34,36-38,40-43,45-49,51-54,62-63,65,67-68,73H,14-15,18-26,28-33H2,1-10H3/b13-11+,16-12-,35-17+,39-27+/t34-,36-,37-,38-,40-,41?,42+,43?,45+,46-,47+,48+,49-,51+,52-,53+,54-,59?,60-/m1/s1
• InChIKey: RWEMZHMGUNABIU-BRJZFLNMSA-N
• XLogP: 4.16
• TPSA: 310.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.39
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate?

The IUPAC name of [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate (CID 11286279) is [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate.

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

The canonical SMILES for [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-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)CC2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](OC(=O)OC2(CO)OC[C@H](O)[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 [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate?

The InChIKey is RWEMZHMGUNABIU-BRJZFLNMSA-N. The full InChI is InChI=1S/C60H93NO21/c1-34-16-12-11-13-17-35(2)47(74-8)30-42-21-19-40(7)60(73,81-42)55(69)56(70)61-23-15-14-18-43(61)57(71)79-48(37(4)28-41-20-22-46(77-25-24-62)49(29-41)75-9)31-44(64)36(3)27-39(6)52(53(76-10)50(66)38(5)26-34)80-58(72)82-59(33-63)54(68)51(67)45(65)32-78-59/h11-13,16-17,27,34,36-38,40-43,45-49,51-54,62-63,65,67-68,73H,14-15,18-26,28-33H2,1-10H3/b13-11+,16-12-,35-17+,39-27+/t34-,36-,37-,38-,40-,41?,42+,43?,45+,46-,47+,48+,49-,51+,52-,53+,54-,59?,60-/m1/s1.

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

[(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate has a molecular weight of 1164.39 g/mol, XLogP of 4.16, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-(2-hydroxyethoxy)-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] [(3R,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl] carbonate is sourced from PubChem (CID 11286279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).