(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

C44H65N5O11 — CID 71220742

IUPAC(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
SMILESCOc1ccc(-c2ncn(CCCCN3C(=O)O[C@]45C(C)[C@H]4OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]35)c2C)cn1
InChIInChI=1S/C44H65N5O11/c1-23-20-43(8,56-12)38(59-41-36(52)31(47(9)10)19-24(2)57-41)26(4)35(51)27(5)40(53)58-39-28(6)44(39)37(25(3)34(23)50)49(42(54)60-44)18-14-13-17-48-22-46-33(29(48)7)30-15-16-32(55-11)45-21-30/h15-16,21-28,31,36-39,41,52H,13-14,17-20H2,1-12H3/t23-,24-,25+,26+,27-,28?,31+,36-,37-,38-,39-,41?,43+,44+/m1/s1
InChIKeyULNRVMJYQPDRBV-RQOQQSOVSA-N
MW840.03 g/mol
LogP4.47
Rot. Bonds11

About (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

(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 (PubChem CID 71220742) has the molecular formula C44H65N5O11 and a molecular weight of 840.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71220742
Molecular FormulaC44H65N5O11
Molecular Weight840.03 g/mol
Exact Mass839.47
IUPAC Name(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
SMILESCOc1ccc(-c2ncn(CCCCN3C(=O)O[C@]45C(C)[C@H]4OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]35)c2C)cn1
InChIInChI=1S/C44H65N5O11/c1-23-20-43(8,56-12)38(59-41-36(52)31(47(9)10)19-24(2)57-41)26(4)35(51)27(5)40(53)58-39-28(6)44(39)37(25(3)34(23)50)49(42(54)60-44)18-14-13-17-48-22-46-33(29(48)7)30-15-16-32(55-11)45-21-30/h15-16,21-28,31,36-39,41,52H,13-14,17-20H2,1-12H3/t23-,24-,25+,26+,27-,28?,31+,36-,37-,38-,39-,41?,43+,44+/m1/s1
InChIKeyULNRVMJYQPDRBV-RQOQQSOVSA-N
XLogP4.47
TPSA181.08 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.03
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-9-methoxy-15-[4-[4-(6-methoxy-3-pyridinyl)imidazol-1-yl]butyl]-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23230830
(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,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-15-[4-[4-(6-ethoxy-3-pyridinyl)imidazol-1-yl]butyl]-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 23231812
(1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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 23376063
(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,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,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(1-hydroxyethyl)-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 170455566
(1S,2S,5R,7R,8R,9S,11R,13S,14S)-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-15-[4-[4-[6-(methylamino)-3-pyridinyl]imidazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23231177
(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,2S,5R,7R,8R,9S,11R,13S,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1-ethynyl-15-[4-[4-(6-fluoro-3-pyridinyl)imidazol-1-yl]butyl]-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23281365

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2ncn(CCCCN3C(=O)O[C@]45C(C)[C@H]4OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]35)c2C)cn1.
What is the InChIKey of (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?
The InChIKey is ULNRVMJYQPDRBV-RQOQQSOVSA-N. The full InChI is InChI=1S/C44H65N5O11/c1-23-20-43(8,56-12)38(59-41-36(52)31(47(9)10)19-24(2)57-41)26(4)35(51)27(5)40(53)58-39-28(6)44(39)37(25(3)34(23)50)49(42(54)60-44)18-14-13-17-48-22-46-33(29(48)7)30-15-16-32(55-11)45-21-30/h15-16,21-28,31,36-39,41,52H,13-14,17-20H2,1-12H3/t23-,24-,25+,26+,27-,28?,31+,36-,37-,38-,39-,41?,43+,44+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 840.03 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71220742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).