(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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

C56H87F2NO15 — CID 167675473

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 167675473) has the molecular formula C56H87F2NO15 and a molecular weight of 1052.30 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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: 167675473
• Molecular Formula: C56H87F2NO15
• Molecular Weight: 1052.30 g/mol
• Exact Mass: 1051.60
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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: COCCOCCO[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(F)F)[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/C56H87F2NO15/c1-34-16-12-11-13-17-35(2)46(71-27-26-70-25-24-67-8)32-42-21-19-40(7)56(66,74-42)52(63)53(64)59-23-15-14-18-43(59)54(65)72-47(37(4)30-41-20-22-45(73-55(57)58)48(31-41)68-9)33-44(60)36(3)29-39(6)50(62)51(69-10)49(61)38(5)28-34/h11-13,16-17,29,34,36-38,40-43,45-48,50-51,55,62,66H,14-15,18-28,30-33H2,1-10H3/b13-11?,16-12+,35-17?,39-29-/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,56-/m1/s1
• InChIKey: UTCGMYFVTOMEEQ-SNYODRBFSA-N
• XLogP: 7.46
• TPSA: 202.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.30
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 167675473) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 COCCOCCO[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(F)F)[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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 UTCGMYFVTOMEEQ-SNYODRBFSA-N. The full InChI is InChI=1S/C56H87F2NO15/c1-34-16-12-11-13-17-35(2)46(71-27-26-70-25-24-67-8)32-42-21-19-40(7)56(66,74-42)52(63)53(64)59-23-15-14-18-43(59)54(65)72-47(37(4)30-41-20-22-45(73-55(57)58)48(31-41)68-9)33-44(60)36(3)29-39(6)50(62)51(69-10)49(61)38(5)28-34/h11-13,16-17,29,34,36-38,40-43,45-48,50-51,55,62,66H,14-15,18-28,30-33H2,1-10H3/b13-11?,16-12+,35-17?,39-29-/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,56-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 1052.30 g/mol, XLogP of 7.46, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 167675473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).