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

C58H91NO16 — CID 164931784

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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 164931784) has the molecular formula C58H91NO16 and a molecular weight of 1058.36 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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: 164931784
• Molecular Formula: C58H91NO16
• Molecular Weight: 1058.36 g/mol
• Exact Mass: 1057.63
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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(OCC3COCCO3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCO
• InChI: InChI=1S/C58H91NO16/c1-36-16-11-10-12-17-37(2)49(73-35-45-34-70-26-27-71-45)32-44-21-19-42(7)58(67,75-44)55(64)56(65)59-23-14-13-18-46(59)57(66)74-50(39(4)30-43-20-22-48(51(31-43)68-8)72-25-15-24-60)33-47(61)38(3)29-41(6)53(63)54(69-9)52(62)40(5)28-36/h10-12,16-17,29,36,38-40,42-46,48-51,53-54,60,63,67H,13-15,18-28,30-35H2,1-9H3/b12-10+,16-11-,37-17+,41-29+/t36-,38-,39-,40-,42-,43+,44+,45?,46+,48-,49?,50+,51-,53-,54+,58-/m1/s1
• InChIKey: CCIHCLCJHPKUOL-NYZIOMEVSA-N
• XLogP: 6.37
• TPSA: 223.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.36
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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 164931784) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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(OCC3COCCO3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCO.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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 CCIHCLCJHPKUOL-NYZIOMEVSA-N. The full InChI is InChI=1S/C58H91NO16/c1-36-16-11-10-12-17-37(2)49(73-35-45-34-70-26-27-71-45)32-44-21-19-42(7)58(67,75-44)55(64)56(65)59-23-14-13-18-46(59)57(66)74-50(39(4)30-43-20-22-48(51(31-43)68-8)72-25-15-24-60)33-47(61)38(3)29-41(6)53(63)54(69-9)52(62)40(5)28-36/h10-12,16-17,29,36,38-40,42-46,48-51,53-54,60,63,67H,13-15,18-28,30-35H2,1-9H3/b12-10+,16-11-,37-17+,41-29+/t36-,38-,39-,40-,42-,43+,44+,45?,46+,48-,49?,50+,51-,53-,54+,58-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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 1058.36 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-30-(1,4-dioxan-2-ylmethoxy)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-hydroxypropoxy)-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 164931784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).