(9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C52H81NO11 — CID 59939284

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

(9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 59939284) has the molecular formula C52H81NO11 and a molecular weight of 896.22 g/mol. Its IUPAC name is (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-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: (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 59939284
• Molecular Formula: C52H81NO11
• Molecular Weight: 896.22 g/mol
• Exact Mass: 895.58
• IUPAC Name: (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COC1CC(CC(C)C2CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)[C@H](C)CC(C)/C=C\C=C\C=C(/C)C(C)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1C
• InChI: InChI=1S/C52H81NO11/c1-31-17-13-12-14-18-32(2)34(4)28-41-23-21-39(9)52(60,64-41)49(57)50(58)53-24-16-15-19-42(53)51(59)63-45(36(6)27-40-22-20-33(3)44(29-40)61-10)30-43(54)35(5)26-38(8)47(56)48(62-11)46(55)37(7)25-31/h12-14,17-18,26,31,33-37,39-42,44-45,47-48,56,60H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13-,32-18+,38-26+/t31?,33?,34?,35?,36?,37-,39?,40?,41?,42+,44?,45?,47?,48?,52?/m1/s1
• InChIKey: INJRINUICNZIGP-XUXAUEQPSA-N
• XLogP: 8.08
• TPSA: 165.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.22
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-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 (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 59939284) is (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-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 (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-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 (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC(CC(C)C2CC(=O)C(C)/C=C(\C)C(O)C(OC)C(=O)[C@H](C)CC(C)/C=C\C=C\C=C(/C)C(C)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1C.

What is the InChIKey of (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-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 INJRINUICNZIGP-XUXAUEQPSA-N. The full InChI is InChI=1S/C52H81NO11/c1-31-17-13-12-14-18-32(2)34(4)28-41-23-21-39(9)52(60,64-41)49(57)50(58)53-24-16-15-19-42(53)51(59)63-45(36(6)27-40-22-20-33(3)44(29-40)61-10)30-43(54)35(5)26-38(8)47(56)48(62-11)46(55)37(7)25-31/h12-14,17-18,26,31,33-37,39-42,44-45,47-48,56,60H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13-,32-18+,38-26+/t31?,33?,34?,35?,36?,37-,39?,40?,41?,42+,44?,45?,47?,48?,52?/m1/s1.

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

(9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-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 896.22 g/mol, XLogP of 8.08, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-19-methoxy-12-[1-(3-methoxy-4-methylcyclohexyl)propan-2-yl]-15,17,21,23,29,30,35-heptamethyl-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 59939284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).