(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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

C57H91NO16S — CID 159558519

IUPAC(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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
SMILESCOCCS(=O)(=O)CCOC1C[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](OC)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
InChIInChI=1S/C57H91NO16S/c1-36-18-14-13-15-19-37(2)48(72-27-29-75(65,66)28-26-67-8)34-44-23-21-42(7)57(64,74-44)54(61)55(62)58-25-17-16-20-45(58)56(63)73-49(39(4)32-43-22-24-47(68-9)50(33-43)69-10)35-46(59)38(3)31-41(6)52(70-11)53(71-12)51(60)40(5)30-36/h13-15,18-19,31,36,38-40,42-45,47-50,52-53,64H,16-17,20-30,32-35H2,1-12H3/b15-13?,18-14+,37-19?,41-31-/t36-,38-,39-,40-,42-,43+,44+,45+,47-,48?,49+,50-,52-,53+,57-/m1/s1
InChIKeyMGHNKBXILHGUIK-MVAUIILASA-N
MW1078.41 g/mol
LogP6.92
Rot. Bonds14

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 159558519) has the molecular formula C57H91NO16S and a molecular weight of 1078.41 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 CID159558519
Molecular FormulaC57H91NO16S
Molecular Weight1078.41 g/mol
Exact Mass1077.61
IUPAC Name(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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
SMILESCOCCS(=O)(=O)CCOC1C[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](OC)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
InChIInChI=1S/C57H91NO16S/c1-36-18-14-13-15-19-37(2)48(72-27-29-75(65,66)28-26-67-8)34-44-23-21-42(7)57(64,74-44)54(61)55(62)58-25-17-16-20-45(58)56(63)73-49(39(4)32-43-22-24-47(68-9)50(33-43)69-10)35-46(59)38(3)31-41(6)52(70-11)53(71-12)51(60)40(5)30-36/h13-15,18-19,31,36,38-40,42-45,47-50,52-53,64H,16-17,20-30,32-35H2,1-12H3/b15-13?,18-14+,37-19?,41-31-/t36-,38-,39-,40-,42-,43+,44+,45+,47-,48?,49+,50-,52-,53+,57-/m1/s1
InChIKeyMGHNKBXILHGUIK-MVAUIILASA-N
XLogP6.92
TPSA216.80 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.41
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 with MolForge

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Related Compounds

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 156516915
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-18,19-dimethoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 156516956
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 159104596
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-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 156516957
(1R,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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 174141905
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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 171600517
(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-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 131874498
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 156516705
(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 164931807
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-(difluoromethoxy)-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-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 167675473
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-15,17,21,23,29,35-hexamethyl-30-[2-(oxetan-3-yloxy)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 164931762
1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-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 155013031

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 159558519) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 COCCS(=O)(=O)CCOC1C[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](OC)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](OC)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.
What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 MGHNKBXILHGUIK-MVAUIILASA-N. The full InChI is InChI=1S/C57H91NO16S/c1-36-18-14-13-15-19-37(2)48(72-27-29-75(65,66)28-26-67-8)34-44-23-21-42(7)57(64,74-44)54(61)55(62)58-25-17-16-20-45(58)56(63)73-49(39(4)32-43-22-24-47(68-9)50(33-43)69-10)35-46(59)38(3)31-41(6)52(70-11)53(71-12)51(60)40(5)30-36/h13-15,18-19,31,36,38-40,42-45,47-50,52-53,64H,16-17,20-30,32-35H2,1-12H3/b15-13?,18-14+,37-19?,41-31-/t36-,38-,39-,40-,42-,43+,44+,45+,47-,48?,49+,50-,52-,53+,57-/m1/s1.
What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 1078.41 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dimethoxycyclohexyl]propan-2-yl]-1-hydroxy-18,19-dimethoxy-30-[2-(2-methoxyethylsulfonyl)ethoxy]-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 159558519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).