methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate

C47H73N7O12 — CID 11445945

IUPACmethyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@](C)(C(=O)OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2N(NCC[C@@H](C)n3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIInChI=1S/C47H73N7O12/c1-15-36-47(10)40(54(45(59)66-47)50-20-18-27(3)53-24-34(49-25-53)33-17-16-19-48-23-33)29(5)37(51-61-14)26(2)22-46(9,44(58)60-13)41(30(6)38(56)31(7)42(57)64-36)65-43-39(63-32(8)55)35(52(11)12)21-28(4)62-43/h16-17,19,23-31,35-36,38-41,43,50,56H,15,18,20-22H2,1-14H3/b51-37+/t26-,27-,28+,29+,30+,31-,35-,36-,38+,39+,40-,41+,43-,46+,47-/m1/s1
InChIKeyRJDJRLFHVSKTBI-SUSZILQYSA-N
MW928.14 g/mol
LogP5.17
Rot. Bonds13

About methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate

methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate (PubChem CID 11445945) has the molecular formula C47H73N7O12 and a molecular weight of 928.14 g/mol. Its IUPAC name is methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate
PubChem CID11445945
Molecular FormulaC47H73N7O12
Molecular Weight928.14 g/mol
Exact Mass927.53
IUPAC Namemethyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@](C)(C(=O)OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2N(NCC[C@@H](C)n3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIInChI=1S/C47H73N7O12/c1-15-36-47(10)40(54(45(59)66-47)50-20-18-27(3)53-24-34(49-25-53)33-17-16-19-48-23-33)29(5)37(51-61-14)26(2)22-46(9,44(58)60-13)41(30(6)38(56)31(7)42(57)64-36)65-43-39(63-32(8)55)35(52(11)12)21-28(4)62-43/h16-17,19,23-31,35-36,38-41,43,50,56H,15,18,20-22H2,1-14H3/b51-37+/t26-,27-,28+,29+,30+,31-,35-,36-,38+,39+,40-,41+,43-,46+,47-/m1/s1
InChIKeyRJDJRLFHVSKTBI-SUSZILQYSA-N
XLogP5.17
TPSA214.70 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.14
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,5R,6R,7S,8S,9S,11R,12E,13S,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate
CID 23232761
methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[(E)-[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butylidene]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate
CID 11263105
(1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 58668074
(8R,9S,11R,13R,14R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 142961864
(1S,2R,5R,6S,7S,8R,9S,11R,12E,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-15-[[(E)-3-quinolin-2-ylprop-2-enyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,16-dione
CID 10234480
(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11693576
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 23231457
(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,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-(hydroxymethyl)-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 170454719
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 11480018
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-(3-pyridin-3-ylprop-2-enylcarbamoyloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 90725604
(1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11527987

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate (CID 11445945) is methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2OC(C)=O)[C@@](C)(C(=O)OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2N(NCC[C@@H](C)n3cnc(-c4cccnc4)c3)C(=O)O[C@]12C.
What is the InChIKey of methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate?
The InChIKey is RJDJRLFHVSKTBI-SUSZILQYSA-N. The full InChI is InChI=1S/C47H73N7O12/c1-15-36-47(10)40(54(45(59)66-47)50-20-18-27(3)53-24-34(49-25-53)33-17-16-19-48-23-33)29(5)37(51-61-14)26(2)22-46(9,44(58)60-13)41(30(6)38(56)31(7)42(57)64-36)65-43-39(63-32(8)55)35(52(11)12)21-28(4)62-43/h16-17,19,23-31,35-36,38-41,43,50,56H,15,18,20-22H2,1-14H3/b51-37+/t26-,27-,28+,29+,30+,31-,35-,36-,38+,39+,40-,41+,43-,46+,47-/m1/s1.
What are the key properties of methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate?
methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate has a molecular weight of 928.14 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6S,7S,8S,9S,11R,12E,13R,14R)-8-[(2R,3S,4R,6S)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-12-methoxyimino-1,5,7,9,11,13-hexamethyl-4,16-dioxo-15-[[(3R)-3-(4-pyridin-3-ylimidazol-1-yl)butyl]amino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-9-carboxylate is sourced from PubChem (CID 11445945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).