(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

C98H134N10O25 — CID 161055347

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(C)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)C2OC(=O)c2ccccc2)[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/C62H73N5O15.C36H61N5O10/c1-10-47-62(8)53(67(60(74)82-62)32-22-21-31-64-66-63)36(3)49(68)35(2)33-61(7,75-9)54(37(4)50(69)38(5)55(70)78-47)81-58-52(80-57(72)41-25-15-12-16-26-41)48(51(39(6)77-58)79-56(71)40-23-13-11-14-24-40)65-59(73)76-34-46-44-29-19-17-27-42(44)43-28-18-20-30-45(43)46;1-13-25-36(9)30(41(34(46)51-36)17-15-14-16-38-39-37)21(4)27(42)19(2)18-35(8,47-12)31(22(5)28(43)23(6)32(45)49-25)50-33-29(44)26(40(10)11)20(3)24(7)48-33/h11-20,23-30,35-39,46-48,51-54,58H,10,21-22,31-34H2,1-9H3,(H,65,73);19-26,29-31,33,44H,13-18H2,1-12H3/t35-,36+,37+,38-,39?,47-,48?,51?,52?,53-,54-,58?,61+,62-;19-,20?,21+,22+,23-,24?,25-,26?,29?,30-,31-,33?,35+,36-/m11/s1
InChIKeyUCRDVEOAKBSRFC-KWZLUCPXSA-N
MW1852.19 g/mol
LogP14.48
Rot. Bonds26

About (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

(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 (PubChem CID 161055347) has the molecular formula C98H134N10O25 and a molecular weight of 1852.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161055347
Molecular FormulaC98H134N10O25
Molecular Weight1852.19 g/mol
Exact Mass1850.95
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(C)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)C2OC(=O)c2ccccc2)[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/C62H73N5O15.C36H61N5O10/c1-10-47-62(8)53(67(60(74)82-62)32-22-21-31-64-66-63)36(3)49(68)35(2)33-61(7,75-9)54(37(4)50(69)38(5)55(70)78-47)81-58-52(80-57(72)41-25-15-12-16-26-41)48(51(39(6)77-58)79-56(71)40-23-13-11-14-24-40)65-59(73)76-34-46-44-29-19-17-27-42(44)43-28-18-20-30-45(43)46;1-13-25-36(9)30(41(34(46)51-36)17-15-14-16-38-39-37)21(4)27(42)19(2)18-35(8,47-12)31(22(5)28(43)23(6)32(45)49-25)50-33-29(44)26(40(10)11)20(3)24(7)48-33/h11-20,23-30,35-39,46-48,51-54,58H,10,21-22,31-34H2,1-9H3,(H,65,73);19-26,29-31,33,44H,13-18H2,1-12H3/t35-,36+,37+,38-,39?,47-,48?,51?,52?,53-,54-,58?,61+,62-;19-,20?,21+,22+,23-,24?,25-,26?,29?,30-,31-,33?,35+,36-/m11/s1
InChIKeyUCRDVEOAKBSRFC-KWZLUCPXSA-N
XLogP14.48
TPSA447.26 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.19
LogP ≤ 514.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

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-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 with MolForge

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Related Compounds

(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
(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
(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
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
[(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,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,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 11377454
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-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 145062054
(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,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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2OC(C)C(C)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)C2OC(=O)c2ccccc2)[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-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?
The InChIKey is UCRDVEOAKBSRFC-KWZLUCPXSA-N. The full InChI is InChI=1S/C62H73N5O15.C36H61N5O10/c1-10-47-62(8)53(67(60(74)82-62)32-22-21-31-64-66-63)36(3)49(68)35(2)33-61(7,75-9)54(37(4)50(69)38(5)55(70)78-47)81-58-52(80-57(72)41-25-15-12-16-26-41)48(51(39(6)77-58)79-56(71)40-23-13-11-14-24-40)65-59(73)76-34-46-44-29-19-17-27-42(44)43-28-18-20-30-45(43)46;1-13-25-36(9)30(41(34(46)51-36)17-15-14-16-38-39-37)21(4)27(42)19(2)18-35(8,47-12)31(22(5)28(43)23(6)32(45)49-25)50-33-29(44)26(40(10)11)20(3)24(7)48-33/h11-20,23-30,35-39,46-48,51-54,58H,10,21-22,31-34H2,1-9H3,(H,65,73);19-26,29-31,33,44H,13-18H2,1-12H3/t35-,36+,37+,38-,39?,47-,48?,51?,52?,53-,54-,58?,61+,62-;19-,20?,21+,22+,23-,24?,25-,26?,29?,30-,31-,33?,35+,36-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 1852.19 g/mol, XLogP of 14.48, 26 rotatable bonds, 2 hydrogen bond donors, and 28 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-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 is sourced from PubChem (CID 161055347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).