[(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate

C43H69N3O11 — CID 25265703

IUPAC[(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate
SMILESC=C1COC2[C@@H](C)/C(=C/COC(=O)NCc3cccc(N)c3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
InChIInChI=1S/C43H69N3O11/c1-12-34-43(9,51)38-27(5)32(16-17-52-41(50)45-21-30-14-13-15-31(44)19-30)25(3)20-42(8,54-23-24(2)22-53-38)37(28(6)35(47)29(7)39(49)56-34)57-40-36(48)33(46(10)11)18-26(4)55-40/h13-16,19,25-29,33-38,40,47-48,51H,2,12,17-18,20-23,44H2,1,3-11H3,(H,45,50)/b32-16+/t25-,26-,27+,28+,29-,33+,34-,35+,36-,37-,38?,40?,42-,43-/m1/s1
InChIKeyYSBFGBYZFVHGEF-QGMNEDGTSA-N
MW804.03 g/mol
LogP4.34
Rot. Bonds8

About [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate

[(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate (PubChem CID 25265703) has the molecular formula C43H69N3O11 and a molecular weight of 804.03 g/mol. Its IUPAC name is [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate
PubChem CID25265703
Molecular FormulaC43H69N3O11
Molecular Weight804.03 g/mol
Exact Mass803.49
IUPAC Name[(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate
SMILESC=C1COC2[C@@H](C)/C(=C/COC(=O)NCc3cccc(N)c3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
InChIInChI=1S/C43H69N3O11/c1-12-34-43(9,51)38-27(5)32(16-17-52-41(50)45-21-30-14-13-15-31(44)19-30)25(3)20-42(8,54-23-24(2)22-53-38)37(28(6)35(47)29(7)39(49)56-34)57-40-36(48)33(46(10)11)18-26(4)55-40/h13-16,19,25-29,33-38,40,47-48,51H,2,12,17-18,20-23,44H2,1,3-11H3,(H,45,50)/b32-16+/t25-,26-,27+,28+,29-,33+,34-,35+,36-,37-,38?,40?,42-,43-/m1/s1
InChIKeyYSBFGBYZFVHGEF-QGMNEDGTSA-N
XLogP4.34
TPSA191.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate with MolForge

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Related Compounds

[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(2-amino-4-pyridinyl)methyl]carbamate
CID 25264551
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(pyridin-3-ylmethyl)carbamate
CID 25264147
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-[(4-nitrophenyl)methyl]carbamate
CID 25264016
[(2E)-2-[(2R,5R,6S,11S,13R,15R,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8-dioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-12-ylidene]ethyl] N-(quinolin-3-ylmethyl)carbamate
CID 25264149
(1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one
CID 10439854
(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one
CID 23232669
[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 20704778
(1R,2S,3R,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7-dione
CID 10438927
(E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea
CID 20704567
N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide
CID 11693122
(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-9-(4-phenylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267503
N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 58084052

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate?
The IUPAC name of [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate (CID 25265703) is [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate.
What is the SMILES notation for [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate?
The canonical SMILES for [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate is C=C1COC2[C@@H](C)/C(=C/COC(=O)NCc3cccc(N)c3)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.
What is the InChIKey of [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate?
The InChIKey is YSBFGBYZFVHGEF-QGMNEDGTSA-N. The full InChI is InChI=1S/C43H69N3O11/c1-12-34-43(9,51)38-27(5)32(16-17-52-41(50)45-21-30-14-13-15-31(44)19-30)25(3)20-42(8,54-23-24(2)22-53-38)37(28(6)35(47)29(7)39(49)56-34)57-40-36(48)33(46(10)11)18-26(4)55-40/h13-16,19,25-29,33-38,40,47-48,51H,2,12,17-18,20-23,44H2,1,3-11H3,(H,45,50)/b32-16+/t25-,26-,27+,28+,29-,33+,34-,35+,36-,37-,38?,40?,42-,43-/m1/s1.
What are the key properties of [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate?
[(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate has a molecular weight of 804.03 g/mol, XLogP of 4.34, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]ethyl] N-[(3-aminophenyl)methyl]carbamate is sourced from PubChem (CID 25265703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).