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

C102H162N2O20 — CID 158239470

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

(1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone (PubChem CID 158239470) has the molecular formula C102H162N2O20 and a molecular weight of 1736.41 g/mol. Its IUPAC name is (1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone.

Molecular Properties

• Compound Name: (1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
• PubChem CID: 158239470
• Molecular Formula: C102H162N2O20
• Molecular Weight: 1736.41 g/mol
• Exact Mass: 1735.17
• IUPAC Name: (1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
• SMILES: C/C1=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](C)C2)OC(=O)C2CCCCN2C(=O)[C@@H](O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](C)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H]1O.C/C1=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](C)C2)OC(=O)C2CCCCN2C(=O)[C@H](O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](C)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H]1O
• InChI: InChI=1S/2C51H81NO10/c2*1-30-16-12-11-13-17-31(2)32(3)28-41-21-19-38(9)51(60,62-41)48(57)49(58)52-23-15-14-18-42(52)50(59)61-45(35(6)27-40-20-22-43(53)34(5)26-40)29-44(54)33(4)25-37(8)47(56)39(10)46(55)36(7)24-30/h2*11-13,16-17,25,30,32-36,38-43,45,47-48,53,56-57,60H,14-15,18-24,26-29H2,1-10H3/b2*13-11+,16-12-,31-17+,37-25+/t30-,32+,33-,34-,35-,36-,38-,39+,40-,41+,42?,43-,45+,47-,48+,51-;30-,32+,33-,34-,35-,36-,38-,39+,40-,41+,42?,43-,45+,47-,48-,51-/m11/s1
• InChIKey: GFJFVKWQZNBPOW-VBAIETRESA-N
• XLogP: 15.67
• TPSA: 341.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1736.41
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone?

The IUPAC name of (1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone (CID 158239470) is (1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone.

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

The canonical SMILES for (1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone is C/C1=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](C)C2)OC(=O)C2CCCCN2C(=O)[C@@H](O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](C)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H]1O.C/C1=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](C)C2)OC(=O)C2CCCCN2C(=O)[C@H](O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](C)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H]1O.

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

The InChIKey is GFJFVKWQZNBPOW-VBAIETRESA-N. The full InChI is InChI=1S/2C51H81NO10/c2*1-30-16-12-11-13-17-31(2)32(3)28-41-21-19-38(9)51(60,62-41)48(57)49(58)52-23-15-14-18-42(52)50(59)61-45(35(6)27-40-20-22-43(53)34(5)26-40)29-44(54)33(4)25-37(8)47(56)39(10)46(55)36(7)24-30/h2*11-13,16-17,25,30,32-36,38-43,45,47-48,53,56-57,60H,14-15,18-24,26-29H2,1-10H3/b2*13-11+,16-12-,31-17+,37-25+/t30-,32+,33-,34-,35-,36-,38-,39+,40-,41+,42?,43-,45+,47-,48+,51-;30-,32+,33-,34-,35-,36-,38-,39+,40-,41+,42?,43-,45+,47-,48-,51-/m11/s1.

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

(1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone has a molecular weight of 1736.41 g/mol, XLogP of 15.67, 6 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone;(1R,2R,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,2,18-trihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]propan-2-yl]-15,17,19,21,23,29,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone is sourced from PubChem (CID 158239470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).