(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane

C92H134N10O24 — CID 158567341

IUPAC(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane
SMILESC.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(OC(=O)c3ccccc3)C(NC(=O)OCC3c4ccccc4-c4ccccc43)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
InChIInChI=1S/C56H71N5O13.C35H59N5O11.CH4/c1-11-43-56(9)48(61(54(67)74-56)28-20-19-27-58-60-57)33(4)45(62)31(2)29-55(8,68-10)49(34(5)46(63)35(6)50(64)71-43)73-52-32(3)44(47(36(7)70-52)72-51(65)37-21-13-12-14-22-37)59-53(66)69-30-42-40-25-17-15-23-38(40)39-24-16-18-26-41(39)42;1-12-23-35(8)29(40(33(46)51-35)16-14-13-15-37-38-36)19(3)25(41)18(2)17-34(7,47-11)30(20(4)26(42)21(5)31(45)49-23)50-32-28(44)24(39(9)10)27(43)22(6)48-32;/h12-18,21-26,31-36,42-44,47-49,52H,11,19-20,27-30H2,1-10H3,(H,59,66);18-24,27-30,32,43-44H,12-17H2,1-11H3;1H4/t31-,32?,33+,34+,35-,36?,43-,44?,47?,48-,49-,52?,55+,56-;18-,19+,20+,21-,22?,23-,24?,27?,28?,29-,30-,32?,34+,35-;/m11./s1
InChIKeyHRQINBHMAZOFRG-YKFGXFSQSA-N
MW1764.13 g/mol
LogP13.26
Rot. Bonds24

About (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane (PubChem CID 158567341) has the molecular formula C92H134N10O24 and a molecular weight of 1764.13 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane
PubChem CID158567341
Molecular FormulaC92H134N10O24
Molecular Weight1764.13 g/mol
Exact Mass1762.96
IUPAC Name(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane
SMILESC.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(OC(=O)c3ccccc3)C(NC(=O)OCC3c4ccccc4-c4ccccc43)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
InChIInChI=1S/C56H71N5O13.C35H59N5O11.CH4/c1-11-43-56(9)48(61(54(67)74-56)28-20-19-27-58-60-57)33(4)45(62)31(2)29-55(8,68-10)49(34(5)46(63)35(6)50(64)71-43)73-52-32(3)44(47(36(7)70-52)72-51(65)37-21-13-12-14-22-37)59-53(66)69-30-42-40-25-17-15-23-38(40)39-24-16-18-26-41(39)42;1-12-23-35(8)29(40(33(46)51-35)16-14-13-15-37-38-36)19(3)25(41)18(2)17-34(7,47-11)30(20(4)26(42)21(5)31(45)49-23)50-32-28(44)24(39(9)10)27(43)22(6)48-32;/h12-18,21-26,31-36,42-44,47-49,52H,11,19-20,27-30H2,1-10H3,(H,59,66);18-24,27-30,32,43-44H,12-17H2,1-11H3;1H4/t31-,32?,33+,34+,35-,36?,43-,44?,47?,48-,49-,52?,55+,56-;18-,19+,20+,21-,22?,23-,24?,27?,28?,29-,30-,32?,34+,35-;/m11./s1
InChIKeyHRQINBHMAZOFRG-YKFGXFSQSA-N
XLogP13.26
TPSA441.19 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.13
LogP ≤ 513.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3-hydroxy-5,6-dimethyloxan-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-5-benzoyloxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyloxan-3-yl] benzoate
CID 161055347
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-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,9R,11R,13R,14R)-15-(4-azidobutyl)-8-[(2S)-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 159398499
(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[(4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 158060672
prop-2-enyl N-[[(2S,5R,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-methyloxan-2-yl]methyl]carbamate
CID 158010408
(1S,2R,5R,7R,8R,9R,13S,14R)-15-(4-azidobutyl)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 157326668
(1S,2R,5R,7R,8R,9R,11R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 121279127
(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
[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-5-prop-2-enoxyoxan-3-yl] benzoate
CID 71530416
(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,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-yltriazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 20704779
[(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate
CID 140703088
(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 90378432

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane?
The IUPAC name of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane (CID 158567341) is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane.
What is the SMILES notation for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane?
The canonical SMILES for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane is C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(OC(=O)c3ccccc3)C(NC(=O)OCC3c4ccccc4-c4ccccc43)C2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane?
The InChIKey is HRQINBHMAZOFRG-YKFGXFSQSA-N. The full InChI is InChI=1S/C56H71N5O13.C35H59N5O11.CH4/c1-11-43-56(9)48(61(54(67)74-56)28-20-19-27-58-60-57)33(4)45(62)31(2)29-55(8,68-10)49(34(5)46(63)35(6)50(64)71-43)73-52-32(3)44(47(36(7)70-52)72-51(65)37-21-13-12-14-22-37)59-53(66)69-30-42-40-25-17-15-23-38(40)39-24-16-18-26-41(39)42;1-12-23-35(8)29(40(33(46)51-35)16-14-13-15-37-38-36)19(3)25(41)18(2)17-34(7,47-11)30(20(4)26(42)21(5)31(45)49-23)50-32-28(44)24(39(9)10)27(43)22(6)48-32;/h12-18,21-26,31-36,42-44,47-49,52H,11,19-20,27-30H2,1-10H3,(H,59,66);18-24,27-30,32,43-44H,12-17H2,1-11H3;1H4/t31-,32?,33+,34+,35-,36?,43-,44?,47?,48-,49-,52?,55+,56-;18-,19+,20+,21-,22?,23-,24?,27?,28?,29-,30-,32?,34+,35-;/m11./s1.
What are the key properties of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane?
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane has a molecular weight of 1764.13 g/mol, XLogP of 13.26, 24 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-8-[4-(dimethylamino)-3,5-dihydroxy-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;[6-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dimethyloxan-3-yl] benzoate;methane is sourced from PubChem (CID 158567341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).