(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C66H109NO22 — CID 166663153

About (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 166663153) has the molecular formula C66H109NO22 and a molecular weight of 1268.58 g/mol. Its IUPAC name is (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 166663153
• Molecular Formula: C66H109NO22
• Molecular Weight: 1268.58 g/mol
• Exact Mass: 1267.74
• IUPAC Name: (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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=C\C=C(/C)C(OC(COCCOCCO)(COCCOCCO)COCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O
• InChI: InChI=1S/C66H109NO22/c1-44-15-11-10-12-16-45(2)57(89-65(41-84-32-29-81-26-23-68,42-85-33-30-82-27-24-69)43-86-34-31-83-28-25-70)39-52-20-18-50(7)66(78,88-52)62(75)63(76)67-22-14-13-17-53(67)64(77)87-56(47(4)37-51-19-21-54(71)58(38-51)79-8)40-55(72)46(3)36-49(6)60(74)61(80-9)59(73)48(5)35-44/h10-12,15-16,36,44,46-48,50-54,56-58,60-61,68-71,74,78H,13-14,17-35,37-43H2,1-9H3/b12-10+,15-11-,45-16+,49-36+/t44-,46-,47-,48-,50-,51+,52+,53?,54-,56+,57?,58-,60-,61+,66-/m1/s1
• InChIKey: ZSEMDSYZGGFNLE-BAGPJBLOSA-N
• XLogP: 4.37
• TPSA: 311.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 166663153) is (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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=C\C=C(/C)C(OC(COCCOCCO)(COCCOCCO)COCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O.

What is the InChIKey of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is ZSEMDSYZGGFNLE-BAGPJBLOSA-N. The full InChI is InChI=1S/C66H109NO22/c1-44-15-11-10-12-16-45(2)57(89-65(41-84-32-29-81-26-23-68,42-85-33-30-82-27-24-69)43-86-34-31-83-28-25-70)39-52-20-18-50(7)66(78,88-52)62(75)63(76)67-22-14-13-17-53(67)64(77)87-56(47(4)37-51-19-21-54(71)58(38-51)79-8)40-55(72)46(3)36-49(6)60(74)61(80-9)59(73)48(5)35-44/h10-12,15-16,36,44,46-48,50-54,56-58,60-61,68-71,74,78H,13-14,17-35,37-43H2,1-9H3/b12-10+,15-11-,45-16+,49-36+/t44-,46-,47-,48-,50-,51+,52+,53?,54-,56+,57?,58-,60-,61+,66-/m1/s1.

What are the key properties of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1268.58 g/mol, XLogP of 4.37, 28 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-[1,3-bis[2-(2-hydroxyethoxy)ethoxy]-2-[2-(2-hydroxyethoxy)ethoxymethyl]propan-2-yl]oxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 166663153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).