(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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

C61H98N2O15 — CID 174049497

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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 174049497) has the molecular formula C61H98N2O15 and a molecular weight of 1099.45 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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: 174049497
• Molecular Formula: C61H98N2O15
• Molecular Weight: 1099.45 g/mol
• Exact Mass: 1098.70
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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](OCCCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOCC1
• InChI: InChI=1S/C61H98N2O15/c1-40-18-11-10-12-19-41(2)52(76-30-16-15-29-64)38-48-23-21-46(7)61(71,78-48)58(68)59(69)63-26-14-13-20-49(63)60(70)77-53(39-50(65)42(3)35-45(6)56(67)57(73-9)55(66)44(5)34-40)43(4)36-47-22-24-51(54(37-47)72-8)75-31-17-25-62-27-32-74-33-28-62/h10-12,18-19,35,40,42-44,46-49,51-54,56-57,64,67,71H,13-17,20-34,36-39H2,1-9H3/b12-10+,18-11-,41-19+,45-35+/t40-,42-,43-,44-,46-,47+,48+,49+,51-,52-,53+,54-,56-,57+,61-/m1/s1
• InChIKey: RQPMZTXEGXRLHA-FQNPFZCQSA-N
• XLogP: 7.07
• TPSA: 217.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.45
LogP ≤ 5	7.07
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,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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 174049497) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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](OCCCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOCC1.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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 RQPMZTXEGXRLHA-FQNPFZCQSA-N. The full InChI is InChI=1S/C61H98N2O15/c1-40-18-11-10-12-19-41(2)52(76-30-16-15-29-64)38-48-23-21-46(7)61(71,78-48)58(68)59(69)63-26-14-13-20-49(63)60(70)77-53(39-50(65)42(3)35-45(6)56(67)57(73-9)55(66)44(5)34-40)43(4)36-47-22-24-51(54(37-47)72-8)75-31-17-25-62-27-32-74-33-28-62/h10-12,18-19,35,40,42-44,46-49,51-54,56-57,64,67,71H,13-17,20-34,36-39H2,1-9H3/b12-10+,18-11-,41-19+,45-35+/t40-,42-,43-,44-,46-,47+,48+,49+,51-,52-,53+,54-,56-,57+,61-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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 1099.45 g/mol, XLogP of 7.07, 15 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,30R,32S,35R)-1,18-dihydroxy-30-(4-hydroxybutoxy)-19-methoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(3-morpholin-4-ylpropoxy)cyclohexyl]propan-2-yl]-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 174049497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).