(9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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

C53H83NO13 — CID 59960687

About (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 59960687) has the molecular formula C53H83NO13 and a molecular weight of 942.24 g/mol. Its IUPAC name is (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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: 59960687
• Molecular Formula: C53H83NO13
• Molecular Weight: 942.24 g/mol
• Exact Mass: 941.59
• IUPAC Name: (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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)CC3CC[C@@H](C)C(O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1OCCO
• InChI: InChI=1S/C53H83NO13/c1-32-16-12-11-13-17-33(2)34(3)29-41-21-19-39(8)53(62,67-41)50(59)51(60)54-23-15-14-18-42(54)52(61)66-45(36(5)28-40-20-22-44(65-25-24-55)46(30-40)63-9)31-43(56)35(4)27-38(7)48(58)49(64-10)47(57)37(6)26-32/h11-13,16-17,27,32,34-37,39-42,44-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12-,33-17+,38-27+/t32?,34?,35?,36?,37-,39-,40?,41?,42+,44?,45?,46?,48?,49?,53?/m1/s1
• InChIKey: MXNBOEKYHXHAAW-BQCVFJLKSA-N
• XLogP: 6.82
• TPSA: 195.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.24
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 59960687) is (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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)CC3CC[C@@H](C)C(O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1OCCO.

What is the InChIKey of (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 MXNBOEKYHXHAAW-BQCVFJLKSA-N. The full InChI is InChI=1S/C53H83NO13/c1-32-16-12-11-13-17-33(2)34(3)29-41-21-19-39(8)53(62,67-41)50(59)51(60)54-23-15-14-18-42(54)52(61)66-45(36(5)28-40-20-22-44(65-25-24-55)46(30-40)63-9)31-43(56)35(4)27-38(7)48(58)49(64-10)47(57)37(6)26-32/h11-13,16-17,27,32,34-37,39-42,44-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12-,33-17+,38-27+/t32?,34?,35?,36?,37-,39-,40?,41?,42+,44?,45?,46?,48?,49?,53?/m1/s1.

What are the key properties of (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 942.24 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,16E,21R,24E,26E,28E,35R)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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 59960687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).