[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate

C44H74N2O16 — CID 59801507

IUPAC[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]3OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C44H74N2O16/c1-17-31-44(13,53)36(50)26(7)45-39(51)22(3)20-42(11,54-15)37(62-41-35(58-29(10)48)30(19-23(4)56-41)46(14)28(9)47)24(5)34(25(6)40(52)59-31)61-33-21-43(12,55-16)38(27(8)57-33)60-32(49)18-2/h18,22-27,30-31,33-38,41,50,53H,2,17,19-21H2,1,3-16H3,(H,45,51)/t22-,23-,24+,25-,26-,27+,30+,31-,33+,34+,35-,36-,37-,38+,41+,42-,43-,44-/m1/s1
InChIKeyKLDDMJXFZCDALW-QBRYHRHVSA-N
MW887.07 g/mol
LogP2.96
Rot. Bonds11

About [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate

[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate (PubChem CID 59801507) has the molecular formula C44H74N2O16 and a molecular weight of 887.07 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
PubChem CID59801507
Molecular FormulaC44H74N2O16
Molecular Weight887.07 g/mol
Exact Mass886.50
IUPAC Name[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]3OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C44H74N2O16/c1-17-31-44(13,53)36(50)26(7)45-39(51)22(3)20-42(11,54-15)37(62-41-35(58-29(10)48)30(19-23(4)56-41)46(14)28(9)47)24(5)34(25(6)40(52)59-31)61-33-21-43(12,55-16)38(27(8)57-33)60-32(49)18-2/h18,22-27,30-31,33-38,41,50,53H,2,17,19-21H2,1,3-16H3,(H,45,51)/t22-,23-,24+,25-,26-,27+,30+,31-,33+,34+,35-,36-,37-,38+,41+,42-,43-,44-/m1/s1
InChIKeyKLDDMJXFZCDALW-QBRYHRHVSA-N
XLogP2.96
TPSA224.15 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.07
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate with MolForge

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Related Compounds

[(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
CID 66626564
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 2-(diethylamino)acetate
CID 59435834
3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane
CID 157074072
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 11320339
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11S,12S,13R,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-12-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 23281371
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(2-methylpropylamino)propanoate
CID 59801530
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(diethylamino)propanoate
CID 59435832
[6-[[(14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,7,9,11,13-heptamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 59970396
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate
CID 59801593
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-ethoxyimino-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 91304160
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11657897
[(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 90791933

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate?
The IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate (CID 59801507) is [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate is C=CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]3OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.
What is the InChIKey of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate?
The InChIKey is KLDDMJXFZCDALW-QBRYHRHVSA-N. The full InChI is InChI=1S/C44H74N2O16/c1-17-31-44(13,53)36(50)26(7)45-39(51)22(3)20-42(11,54-15)37(62-41-35(58-29(10)48)30(19-23(4)56-41)46(14)28(9)47)24(5)34(25(6)40(52)59-31)61-33-21-43(12,55-16)38(27(8)57-33)60-32(49)18-2/h18,22-27,30-31,33-38,41,50,53H,2,17,19-21H2,1,3-16H3,(H,45,51)/t22-,23-,24+,25-,26-,27+,30+,31-,33+,34+,35-,36-,37-,38+,41+,42-,43-,44-/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate?
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate has a molecular weight of 887.07 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate is sourced from PubChem (CID 59801507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).