(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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

C56H85F2NO15 — CID 164931808

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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 164931808) has the molecular formula C56H85F2NO15 and a molecular weight of 1050.28 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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: 164931808
• Molecular Formula: C56H85F2NO15
• Molecular Weight: 1050.28 g/mol
• Exact Mass: 1049.59
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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@@H](OCC3COCCO3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OC(F)F
• InChI: InChI=1S/C56H85F2NO15/c1-33-15-11-10-12-16-34(2)46(71-32-42-31-69-23-24-70-42)29-41-20-18-39(7)56(66,74-41)52(63)53(64)59-22-14-13-17-43(59)54(65)72-47(36(4)27-40-19-21-45(73-55(57)58)48(28-40)67-8)30-44(60)35(3)26-38(6)50(62)51(68-9)49(61)37(5)25-33/h10-12,15-16,26,33,35-37,39-43,45-48,50-51,55,62,66H,13-14,17-25,27-32H2,1-9H3/b12-10+,15-11-,34-16+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42?,43+,45-,46+,47+,48-,50-,51+,56-/m1/s1
• InChIKey: KPDCUGLYQQQGJS-UWWBSSHOSA-N
• XLogP: 7.21
• TPSA: 202.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.28
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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 164931808) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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@@H](OCC3COCCO3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OC(F)F.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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 KPDCUGLYQQQGJS-UWWBSSHOSA-N. The full InChI is InChI=1S/C56H85F2NO15/c1-33-15-11-10-12-16-34(2)46(71-32-42-31-69-23-24-70-42)29-41-20-18-39(7)56(66,74-41)52(63)53(64)59-22-14-13-17-43(59)54(65)72-47(36(4)27-40-19-21-45(73-55(57)58)48(28-40)67-8)30-44(60)35(3)26-38(6)50(62)51(68-9)49(61)37(5)25-33/h10-12,15-16,26,33,35-37,39-43,45-48,50-51,55,62,66H,13-14,17-25,27-32H2,1-9H3/b12-10+,15-11-,34-16+,38-26+/t33-,35-,36-,37-,39-,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,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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 1050.28 g/mol, XLogP of 7.21, 10 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,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-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 164931808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).