(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

C117H178N2O26 — CID 163472646

About (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (PubChem CID 163472646) has the molecular formula C117H178N2O26 and a molecular weight of 2028.70 g/mol. Its IUPAC name is (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

Molecular Properties

• Compound Name: (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• PubChem CID: 163472646
• Molecular Formula: C117H178N2O26
• Molecular Weight: 2028.70 g/mol
• Exact Mass: 2027.27
• IUPAC Name: (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• SMILES: C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OCCC2CCOCC2)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC.C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OC[C@H](O)c2ccccc2)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC
• InChI: InChI=1S/C59H87NO13.C58H91NO13/c1-36-19-13-11-14-20-37(2)51(71-35-50(63)45-21-15-12-16-22-45)33-46-26-24-42(7)59(68,73-46)56(65)57(66)60-28-18-17-23-47(60)58(67)72-52(40(5)31-44-25-27-48(61)53(32-44)69-9)34-49(62)39(4)30-41(6)54(64)55(70-10)43(8)38(3)29-36;1-36-16-12-11-13-17-37(2)50(70-29-25-44-23-27-69-28-24-44)34-46-21-19-42(7)58(66,72-46)55(63)56(64)59-26-15-14-18-47(59)57(65)71-51(40(5)32-45-20-22-48(60)52(33-45)67-9)35-49(61)39(4)31-41(6)53(62)54(68-10)43(8)38(3)30-36/h11-16,19-22,30,36,38-40,42,44,46-48,50-55,61,63-64,68H,8,17-18,23-29,31-35H2,1-7,9-10H3;11-13,16-17,31,36,38-40,42,44-48,50-54,60,62,66H,8,14-15,18-30,32-35H2,1-7,9-10H3/b14-11+,19-13-,37-20+,41-30+;13-11+,16-12-,37-17+,41-31+/t36-,38-,39-,40-,42-,44+,46+,47?,48-,50+,51?,52+,53-,54-,55+,59-;36-,38-,39-,40-,42-,45+,46+,47?,48-,50?,51+,52-,53-,54+,58-/m11/s1
• InChIKey: BXURTNQWUJSOOB-CDVKMYIGSA-N
• XLogP: 16.63
• TPSA: 386.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.70
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The IUPAC name of (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 163472646) is (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

What is the SMILES notation for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The canonical SMILES for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OCCC2CCOCC2)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC.C=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OC[C@H](O)c2ccccc2)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@H]1OC.

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

The InChIKey is BXURTNQWUJSOOB-CDVKMYIGSA-N. The full InChI is InChI=1S/C59H87NO13.C58H91NO13/c1-36-19-13-11-14-20-37(2)51(71-35-50(63)45-21-15-12-16-22-45)33-46-26-24-42(7)59(68,73-46)56(65)57(66)60-28-18-17-23-47(60)58(67)72-52(40(5)31-44-25-27-48(61)53(32-44)69-9)34-49(62)39(4)30-41(6)54(64)55(70-10)43(8)38(3)29-36;1-36-16-12-11-13-17-37(2)50(70-29-25-44-23-27-69-28-24-44)34-46-21-19-42(7)58(66,72-46)55(63)56(64)59-26-15-14-18-47(59)57(65)71-51(40(5)32-45-20-22-48(60)52(33-45)67-9)35-49(61)39(4)31-41(6)53(62)54(68-10)43(8)38(3)30-36/h11-16,19-22,30,36,38-40,42,44,46-48,50-55,61,63-64,68H,8,17-18,23-29,31-35H2,1-7,9-10H3;11-13,16-17,31,36,38-40,42,44-48,50-54,60,62,66H,8,14-15,18-30,32-35H2,1-7,9-10H3/b14-11+,19-13-,37-20+,41-30+;13-11+,16-12-,37-17+,41-31+/t36-,38-,39-,40-,42-,44+,46+,47?,48-,50+,51?,52+,53-,54-,55+,59-;36-,38-,39-,40-,42-,45+,46+,47?,48-,50?,51+,52-,53-,54+,58-/m11/s1.

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

(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone has a molecular weight of 2028.70 g/mol, XLogP of 16.63, 18 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-[(2R)-2-hydroxy-2-phenylethoxy]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone;(1R,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-[2-(oxan-4-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is sourced from PubChem (CID 163472646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).