(1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone

C57H89NO14 — CID 42620603

About (1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone

(1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone (PubChem CID 42620603) has the molecular formula C57H89NO14 and a molecular weight of 1012.33 g/mol. Its IUPAC name is (1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-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,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone
• PubChem CID: 42620603
• Molecular Formula: C57H89NO14
• Molecular Weight: 1012.33 g/mol
• Exact Mass: 1011.63
• IUPAC Name: (1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone
• SMILES: CCC#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)C[C@H](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\1C
• InChI: InChI=1S/C57H89NO14/c1-11-12-18-28-69-48-34-44-24-22-42(8)57(66,72-44)54(63)55(64)58-26-17-16-21-45(58)56(65)71-49(39(5)32-43-23-25-47(70-29-27-59)50(33-43)67-9)35-46(60)38(4)31-41(7)52(62)53(68-10)51(61)40(6)30-36(2)19-14-13-15-20-37(48)3/h13-15,19-20,31,36,38-40,42-50,52-53,59-60,62,66H,11,16-17,21-30,32-35H2,1-10H3/b15-13-,19-14+,37-20+,41-31-/t36-,38+,39+,40+,42+,43+,44-,45-,46-,47+,48-,49-,50+,52+,53-,57+/m0/s1
• InChIKey: UZULBNJXVMUNKE-QAPVHMHBSA-N
• XLogP: 6.77
• TPSA: 207.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.33
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-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,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone (CID 42620603) is (1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-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,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-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,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone is CCC#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)C[C@H](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\1C.

What is the InChIKey of (1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone?

The InChIKey is UZULBNJXVMUNKE-QAPVHMHBSA-N. The full InChI is InChI=1S/C57H89NO14/c1-11-12-18-28-69-48-34-44-24-22-42(8)57(66,72-44)54(63)55(64)58-26-17-16-21-45(58)56(65)71-49(39(5)32-43-23-25-47(70-29-27-59)50(33-43)67-9)35-46(60)38(4)31-41(7)52(62)53(68-10)51(61)40(6)30-36(2)19-14-13-15-20-37(48)3/h13-15,19-20,31,36,38-40,42-50,52-53,59-60,62,66H,11,16-17,21-30,32-35H2,1-10H3/b15-13-,19-14+,37-20+,41-31-/t36-,38+,39+,40+,42+,43+,44-,45-,46-,47+,48-,49-,50+,52+,53-,57+/m0/s1.

What are the key properties of (1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,20-tetrone?

(1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-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 1012.33 g/mol, XLogP of 6.77, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,14S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-pent-2-ynoxy-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 42620603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).