(1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone

C54H87NO13 — CID 172608249

About (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone

(1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone (PubChem CID 172608249) has the molecular formula C54H87NO13 and a molecular weight of 958.28 g/mol. Its IUPAC name is (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone
• PubChem CID: 172608249
• Molecular Formula: C54H87NO13
• Molecular Weight: 958.28 g/mol
• Exact Mass: 957.62
• IUPAC Name: (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone
• SMILES: CCO[C@H]1C[C@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
• InChI: InChI=1S/C54H87NO13/c1-11-65-46-33-42-23-21-40(8)54(62,68-42)51(59)52(60)55-26-16-15-19-43(55)53(61)67-44(37(5)31-41-22-25-45(66-28-27-56)47(32-41)63-9)24-20-35(3)30-39(7)49(58)50(64-10)48(57)38(6)29-34(2)17-13-12-14-18-36(46)4/h12-14,17-18,30,34-35,37-38,40-47,49-50,56,58,62H,11,15-16,19-29,31-33H2,1-10H3/t34-,35+,37-,38-,40-,41+,42-,43+,44+,45-,46+,47-,49-,50+,54-/m1/s1
• InChIKey: HBDJDIQSLWIINF-HHLSIZJRSA-N
• XLogP: 7.41
• TPSA: 187.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.28
LogP ≤ 5	7.41
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 (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone?

The IUPAC name of (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone (CID 172608249) is (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone.

What is the SMILES notation for (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone?

The canonical SMILES for (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone is CCO[C@H]1C[C@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C.

What is the InChIKey of (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone?

The InChIKey is HBDJDIQSLWIINF-HHLSIZJRSA-N. The full InChI is InChI=1S/C54H87NO13/c1-11-65-46-33-42-23-21-40(8)54(62,68-42)51(59)52(60)55-26-16-15-19-43(55)53(61)67-44(37(5)31-41-22-25-45(66-28-27-56)47(32-41)63-9)24-20-35(3)30-39(7)49(58)50(64-10)48(57)38(6)29-34(2)17-13-12-14-18-36(46)4/h12-14,17-18,30,34-35,37-38,40-47,49-50,56,58,62H,11,15-16,19-29,31-33H2,1-10H3/t34-,35+,37-,38-,40-,41+,42-,43+,44+,45-,46+,47-,49-,50+,54-/m1/s1.

What are the key properties of (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone?

(1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone has a molecular weight of 958.28 g/mol, XLogP of 7.41, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15S,18R,19R,21R,23S,30S,32R,35R)-30-ethoxy-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-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-2,3,10,20-tetrone is sourced from PubChem (CID 172608249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).