N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide

C53H82N2O13 — CID 58651226

IUPACN-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide
SMILESCO[C@H]1CC2CC[C@@H](C)[C@@](NC(C)=O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=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](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
InChIInChI=1S/C53H82N2O13/c1-31-17-13-12-14-18-32(2)44(64-9)29-40-22-20-37(7)53(68-40,54-38(8)56)50(61)51(62)55-24-16-15-19-41(55)52(63)67-45(34(4)27-39-21-23-42(57)46(28-39)65-10)30-43(58)33(3)26-36(6)48(60)49(66-11)47(59)35(5)25-31/h12-14,17-18,26,31,33-35,37,39-42,44-46,48-49,57,60H,15-16,19-25,27-30H2,1-11H3,(H,54,56)/b14-12+,17-13-,32-18+,36-26+/t31-,33-,34-,35-,37-,39+,40?,41+,42-,44+,45+,46-,48-,49+,53-/m1/s1
InChIKeyFKMJOEYKBVHGLR-ANPZYFRVSA-N
MW955.24 g/mol
LogP6.32
Rot. Bonds7

About N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide

N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide (PubChem CID 58651226) has the molecular formula C53H82N2O13 and a molecular weight of 955.24 g/mol. Its IUPAC name is N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide
PubChem CID58651226
Molecular FormulaC53H82N2O13
Molecular Weight955.24 g/mol
Exact Mass954.58
IUPAC NameN-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide
SMILESCO[C@H]1CC2CC[C@@H](C)[C@@](NC(C)=O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=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](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
InChIInChI=1S/C53H82N2O13/c1-31-17-13-12-14-18-32(2)44(64-9)29-40-22-20-37(7)53(68-40,54-38(8)56)50(61)51(62)55-24-16-15-19-41(55)52(63)67-45(34(4)27-39-21-23-42(57)46(28-39)65-10)30-43(58)33(3)26-36(6)48(60)49(66-11)47(59)35(5)25-31/h12-14,17-18,26,31,33-35,37,39-42,44-46,48-49,57,60H,15-16,19-25,27-30H2,1-11H3,(H,54,56)/b14-12+,17-13-,32-18+,36-26+/t31-,33-,34-,35-,37-,39+,40?,41+,42-,44+,45+,46-,48-,49+,53-/m1/s1
InChIKeyFKMJOEYKBVHGLR-ANPZYFRVSA-N
XLogP6.32
TPSA204.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.24
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide with MolForge

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Related Compounds

(9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 59111205
(12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 161113867
(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-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 5374464
(1R)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-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 129010340
(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 58757256
(1R,9S,12S,16E,21R,23S,24E,26E,28E,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 58731853
(1R,9S,12S,15R,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 153274811
(12S,16E,19R,23S,24E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 173303292
(1R,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 158004725
(1R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 59921726
(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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 11959112
(16E,24E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-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 98042555

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide?
The IUPAC name of N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide (CID 58651226) is N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide.
What is the SMILES notation for N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide?
The canonical SMILES for N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide is CO[C@H]1CC2CC[C@@H](C)[C@@](NC(C)=O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=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](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.
What is the InChIKey of N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide?
The InChIKey is FKMJOEYKBVHGLR-ANPZYFRVSA-N. The full InChI is InChI=1S/C53H82N2O13/c1-31-17-13-12-14-18-32(2)44(64-9)29-40-22-20-37(7)53(68-40,54-38(8)56)50(61)51(62)55-24-16-15-19-41(55)52(63)67-45(34(4)27-39-21-23-42(57)46(28-39)65-10)30-43(58)33(3)26-36(6)48(60)49(66-11)47(59)35(5)25-31/h12-14,17-18,26,31,33-35,37,39-42,44-46,48-49,57,60H,15-16,19-25,27-30H2,1-11H3,(H,54,56)/b14-12+,17-13-,32-18+,36-26+/t31-,33-,34-,35-,37-,39+,40?,41+,42-,44+,45+,46-,48-,49+,53-/m1/s1.
What are the key properties of N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide?
N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide has a molecular weight of 955.24 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-1-yl]acetamide is sourced from PubChem (CID 58651226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).