(1R,9S,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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

C56H89NO14 — CID 53258236

About (1R,9S,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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 53258236) has the molecular formula C56H89NO14 and a molecular weight of 1000.32 g/mol. Its IUPAC name is (1R,9S,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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: 53258236
• Molecular Formula: C56H89NO14
• Molecular Weight: 1000.32 g/mol
• Exact Mass: 999.63
• IUPAC Name: (1R,9S,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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: CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)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(OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C56H89NO14/c1-12-68-26-27-69-47-24-22-42(32-49(47)66-10)29-36(3)30-44-33-46(58)38(5)31-40(7)51(60)52(67-11)50(59)39(6)28-35(2)18-14-13-15-19-37(4)48(65-9)34-43-23-21-41(8)56(64,71-43)53(61)54(62)57-25-17-16-20-45(57)55(63)70-44/h13-15,18-19,31,35-36,38-39,41-45,47-49,51-52,60,64H,12,16-17,20-30,32-34H2,1-11H3/b15-13-,18-14?,37-19+,40-31-/t35-,36-,38-,39-,41-,42+,43+,44-,45+,47-,48?,49-,51-,52+,56-/m1/s1
• InChIKey: LDJHZKNDIFDFHQ-YPNANNDYSA-N
• XLogP: 7.63
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.32
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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 53258236) is (1R,9S,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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 CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)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(OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.

What is the InChIKey of (1R,9S,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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 LDJHZKNDIFDFHQ-YPNANNDYSA-N. The full InChI is InChI=1S/C56H89NO14/c1-12-68-26-27-69-47-24-22-42(32-49(47)66-10)29-36(3)30-44-33-46(58)38(5)31-40(7)51(60)52(67-11)50(59)39(6)28-35(2)18-14-13-15-19-37(4)48(65-9)34-43-23-21-41(8)56(64,71-43)53(61)54(62)57-25-17-16-20-45(57)55(63)70-44/h13-15,18-19,31,35-36,38-39,41-45,47-49,51-52,60,64H,12,16-17,20-30,32-34H2,1-11H3/b15-13-,18-14?,37-19+,40-31-/t35-,36-,38-,39-,41-,42+,43+,44-,45+,47-,48?,49-,51-,52+,56-/m1/s1.

What are the key properties of (1R,9S,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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 1000.32 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12R,15R,16E,18R,19R,21R,23S,26E,28E,32S,35R)-12-[(2R)-3-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-2-methylpropyl]-1,18-dihydroxy-19,30-dimethoxy-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 53258236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).