[(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate

C39H63NO16 — CID 162974940

IUPAC[(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate
SMILESCO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)[C@@H](O)/C=C/[C@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C39H63NO16/c1-19-15-25(13-14-41)35(36(48-10)29(52-23(5)42)17-30(45)49-20(2)16-28-27(54-28)12-11-26(19)44)56-38-33(46)32(40(8)9)34(21(3)51-38)55-31-18-39(7,47)37(22(4)50-31)53-24(6)43/h11-12,14,19-22,25-29,31-38,44,46-47H,13,15-18H2,1-10H3/b12-11+/t19-,20+,21-,22-,25-,26-,27+,28-,29-,31+,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1
InChIKeyDNROANSVCXNNHI-VVOCDGOTSA-N
MW801.92 g/mol
LogP1.20
Rot. Bonds10

About [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate

[(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate (PubChem CID 162974940) has the molecular formula C39H63NO16 and a molecular weight of 801.92 g/mol. Its IUPAC name is [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate
PubChem CID162974940
Molecular FormulaC39H63NO16
Molecular Weight801.92 g/mol
Exact Mass801.41
IUPAC Name[(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate
SMILESCO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)[C@@H](O)/C=C/[C@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C39H63NO16/c1-19-15-25(13-14-41)35(36(48-10)29(52-23(5)42)17-30(45)49-20(2)16-28-27(54-28)12-11-26(19)44)56-38-33(46)32(40(8)9)34(21(3)51-38)55-31-18-39(7,47)37(22(4)50-31)53-24(6)43/h11-12,14,19-22,25-29,31-38,44,46-47H,13,15-18H2,1-10H3/b12-11+/t19-,20+,21-,22-,25-,26-,27+,28-,29-,31+,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1
InChIKeyDNROANSVCXNNHI-VVOCDGOTSA-N
XLogP1.20
TPSA218.58 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.92
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162860670
[(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162860667
[(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate
CID 10283956
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 162885671
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,3R,7R,8S,9S,10R,12R,14Z,16S)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 131879448
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(3R,7R,8S,9S,10R,12R)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 20698
[(4S,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
CID 23305267
[(2S,3R,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 5284579
[6-[6-[[(4R,5S,6S,7R,9R,10S,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162939559
[(2S,3S,4R,6S)-6-[(2R,3S,4S,5S,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
CID 162891887
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6R,7R,9R,10R,11E,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 163080548
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 102506808

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate?
The IUPAC name of [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate (CID 162974940) is [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate.
What is the SMILES notation for [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate?
The canonical SMILES for [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate is CO[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](OC(C)=O)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)[C@@H](O)/C=C/[C@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate?
The InChIKey is DNROANSVCXNNHI-VVOCDGOTSA-N. The full InChI is InChI=1S/C39H63NO16/c1-19-15-25(13-14-41)35(36(48-10)29(52-23(5)42)17-30(45)49-20(2)16-28-27(54-28)12-11-26(19)44)56-38-33(46)32(40(8)9)34(21(3)51-38)55-31-18-39(7,47)37(22(4)50-31)53-24(6)43/h11-12,14,19-22,25-29,31-38,44,46-47H,13,15-18H2,1-10H3/b12-11+/t19-,20+,21-,22-,25-,26-,27+,28-,29-,31+,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate?
[(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate has a molecular weight of 801.92 g/mol, XLogP of 1.20, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,9S,10R,12S,13R,14E,16R)-9-[(2S,3R,4S,5S,6S)-5-[(2R,4S,5R,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate is sourced from PubChem (CID 162974940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).