(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C44H66ClN5O10 — CID 58781853

IUPAC(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(Cl)nc4)c3C)C(=O)O[C@]12C
InChIInChI=1S/C44H66ClN5O10/c1-13-32-44(9)38(50(42(55)60-44)19-15-14-18-49-23-47-34(29(49)7)30-16-17-33(45)46-22-30)26(4)35(51)24(2)21-43(8,56-12)39(27(5)36(52)28(6)40(54)58-32)59-41-37(53)31(48(10)11)20-25(3)57-41/h16-17,22-28,31-32,37-39,41,53H,13-15,18-21H2,1-12H3/t24-,25-,26+,27+,28-,31+,32-,37-,38-,39-,41+,43+,44-/m1/s1
InChIKeyITTDSCOGXITWAE-VLLDLDEESA-N
MW860.49 g/mol
LogP5.89
Rot. Bonds11

About (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 58781853) has the molecular formula C44H66ClN5O10 and a molecular weight of 860.49 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID58781853
Molecular FormulaC44H66ClN5O10
Molecular Weight860.49 g/mol
Exact Mass859.45
IUPAC Name(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(Cl)nc4)c3C)C(=O)O[C@]12C
InChIInChI=1S/C44H66ClN5O10/c1-13-32-44(9)38(50(42(55)60-44)19-15-14-18-49-23-47-34(29(49)7)30-16-17-33(45)46-22-30)26(4)35(51)24(2)21-43(8,56-12)39(27(5)36(52)28(6)40(54)58-32)59-41-37(53)31(48(10)11)20-25(3)57-41/h16-17,22-28,31-32,37-39,41,53H,13-15,18-21H2,1-12H3/t24-,25-,26+,27+,28-,31+,32-,37-,38-,39-,41+,43+,44-/m1/s1
InChIKeyITTDSCOGXITWAE-VLLDLDEESA-N
XLogP5.89
TPSA171.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Related Compounds

(1S,2S,5R,7R,8R,9S,11R,13S,14S)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23232946
(1S,2S,5R,7R,9S,11R,13S,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23232596
(1S,3R,6R,8R,9R,10S,12R,14R,15R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-methoxy-16-[4-[4-(6-methoxy-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-2,6,8,10,12,14-hexamethyl-4,18-dioxa-16-azatricyclo[13.3.0.01,3]octadecane-5,7,13,17-tetrone
CID 71220742
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)imidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59657293
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-15-[4-[4-(6-chloro-3-pyridinyl)-2-methylimidazol-1-yl]butyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23233042
(1S,9R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71296916
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-[4-(6-methyl-3-pyridinyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59657275
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-pyridin-2-yltetrazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 53483748
(1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11274451
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 46200463
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-15-[4-[4-(2-aminopyrimidin-5-yl)imidazol-1-yl]butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16737907
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 53321986

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 58781853) is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(Cl)nc4)c3C)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is ITTDSCOGXITWAE-VLLDLDEESA-N. The full InChI is InChI=1S/C44H66ClN5O10/c1-13-32-44(9)38(50(42(55)60-44)19-15-14-18-49-23-47-34(29(49)7)30-16-17-33(45)46-22-30)26(4)35(51)24(2)21-43(8,56-12)39(27(5)36(52)28(6)40(54)58-32)59-41-37(53)31(48(10)11)20-25(3)57-41/h16-17,22-28,31-32,37-39,41,53H,13-15,18-21H2,1-12H3/t24-,25-,26+,27+,28-,31+,32-,37-,38-,39-,41+,43+,44-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 860.49 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(6-chloro-3-pyridinyl)-5-methylimidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 58781853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).