[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate

C43H69NO15 — CID 11320396

IUPAC[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C43H69NO15/c1-12-33-30(22-54-43-41(53-11)40(52-10)39(27(6)56-43)57-28(7)46)19-23(2)16-17-31(47)24(3)20-29(15-13-14-18-45)38(25(4)32(48)21-34(49)58-33)59-42-37(51)35(44(8)9)36(50)26(5)55-42/h13-14,16-19,24-27,29-30,32-33,35-43,48,50-51H,12,15,20-22H2,1-11H3/b14-13+,17-16+,23-19+/t24-,25+,26+,27-,29+,30-,32-,33-,35-,36+,37+,38-,39-,40-,41-,42-,43-/m1/s1
InChIKeyNQVINDHSPZUHTL-ZVFAATEQSA-N
MW840.02 g/mol
LogP2.69
Rot. Bonds13

About [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate

[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate (PubChem CID 11320396) has the molecular formula C43H69NO15 and a molecular weight of 840.02 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate
PubChem CID11320396
Molecular FormulaC43H69NO15
Molecular Weight840.02 g/mol
Exact Mass839.47
IUPAC Name[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C43H69NO15/c1-12-33-30(22-54-43-41(53-11)40(52-10)39(27(6)56-43)57-28(7)46)19-23(2)16-17-31(47)24(3)20-29(15-13-14-18-45)38(25(4)32(48)21-34(49)58-33)59-42-37(51)35(44(8)9)36(50)26(5)55-42/h13-14,16-19,24-27,29-30,32-33,35-43,48,50-51H,12,15,20-22H2,1-11H3/b14-13+,17-16+,23-19+/t24-,25+,26+,27-,29+,30-,32-,33-,35-,36+,37+,38-,39-,40-,41-,42-,43-/m1/s1
InChIKeyNQVINDHSPZUHTL-ZVFAATEQSA-N
XLogP2.69
TPSA206.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.02
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5S,6S)-5-acetyloxy-6-[[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
CID 11764529
(4S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 177469785
(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 13043661
[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 11263165
(5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 10700786
2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide
CID 177400291
(4R,5S,6S,7R,9R,15R,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 123270086
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(methoxymethoxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 10240235
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S)-5-[(2S,5S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 158902127
2-[(11Z,13Z)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 23277587
(4R,5S,6S,7R,9R,11Z,13Z,15R,16S)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 24870796
(4S,6S,11E,13Z,15R)-6-[(2R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 16758178

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate (CID 11320396) is [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](C/C=C/C=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]1OC.
What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate?
The InChIKey is NQVINDHSPZUHTL-ZVFAATEQSA-N. The full InChI is InChI=1S/C43H69NO15/c1-12-33-30(22-54-43-41(53-11)40(52-10)39(27(6)56-43)57-28(7)46)19-23(2)16-17-31(47)24(3)20-29(15-13-14-18-45)38(25(4)32(48)21-34(49)58-33)59-42-37(51)35(44(8)9)36(50)26(5)55-42/h13-14,16-19,24-27,29-30,32-33,35-43,48,50-51H,12,15,20-22H2,1-11H3/b14-13+,17-16+,23-19+/t24-,25+,26+,27-,29+,30-,32-,33-,35-,36+,37+,38-,39-,40-,41-,42-,43-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate?
[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate has a molecular weight of 840.02 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[(E)-4-oxobut-2-enyl]-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11320396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).