[(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

C49H75NO17 — CID 11115693

IUPAC[(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C49H75NO17/c1-16-35-49(11)41(65-46(55)67-49)28(4)37(52)26(2)23-47(9,56-14)40(64-44-39(61-32(8)51)34(50(12)13)22-27(3)59-44)29(5)38(30(6)43(53)62-35)63-36-24-48(10,57-15)42(31(7)60-36)66-45(54)58-25-33-20-18-17-19-21-33/h17-21,26-31,34-36,38-42,44H,16,22-25H2,1-15H3/t26-,27-,28+,29+,30-,31+,34+,35-,36?,38+,39-,40-,41-,42+,44?,47-,48-,49-/m1/s1
InChIKeyNFTQJKXWDKMCRH-IKFAWNHFSA-N
MW950.13 g/mol
LogP6.55
Rot. Bonds12

About [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

[(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 11115693) has the molecular formula C49H75NO17 and a molecular weight of 950.13 g/mol. Its IUPAC name is [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
PubChem CID11115693
Molecular FormulaC49H75NO17
Molecular Weight950.13 g/mol
Exact Mass949.50
IUPAC Name[(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C49H75NO17/c1-16-35-49(11)41(65-46(55)67-49)28(4)37(52)26(2)23-47(9,56-14)40(64-44-39(61-32(8)51)34(50(12)13)22-27(3)59-44)29(5)38(30(6)43(53)62-35)63-36-24-48(10,57-15)42(31(7)60-36)66-45(54)58-25-33-20-18-17-19-21-33/h17-21,26-31,34-36,38-42,44H,16,22-25H2,1-15H3/t26-,27-,28+,29+,30-,31+,34+,35-,36?,38+,39-,40-,41-,42+,44?,47-,48-,49-/m1/s1
InChIKeyNFTQJKXWDKMCRH-IKFAWNHFSA-N
XLogP6.55
TPSA199.35 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.13
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-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

Flubentylosin
CID 92045060
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one
CID 56603679
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-10-phenylmethoxyimino-oxacyclotetradecan-2-one
CID 52951953
7,10,12,13-Tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one
CID 20870585
Erythromycin and benzoyl peroxide
CID 56841976
1-O-benzyl 3-O-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] propanedioate
CID 44409114
1-O-benzyl 3-O-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] propanedioate
CID 44409336
[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] benzoate
CID 164611609
[(6R,7S,8R,10R,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-13,15-dioxo-1-oxa-4-azacyclopentadec-7-yl] 4-methylbenzoate
CID 164614427
[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-phenylacetate
CID 11136277
Erythromycin, 9-deoxo-6,9-epoxy-9-hydroxy-, cyclic 11,12-carbonate, (9S)-, 3-phenyl-2-propenoate (salt)
CID 6436399
4''-O-Deacyl-4''-O-phenylacetyldeltamycin
CID 6446610

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (CID 11115693) is [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C.
What is the InChIKey of [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?
The InChIKey is NFTQJKXWDKMCRH-IKFAWNHFSA-N. The full InChI is InChI=1S/C49H75NO17/c1-16-35-49(11)41(65-46(55)67-49)28(4)37(52)26(2)23-47(9,56-14)40(64-44-39(61-32(8)51)34(50(12)13)22-27(3)59-44)29(5)38(30(6)43(53)62-35)63-36-24-48(10,57-15)42(31(7)60-36)66-45(54)58-25-33-20-18-17-19-21-33/h17-21,26-31,34-36,38-42,44H,16,22-25H2,1-15H3/t26-,27-,28+,29+,30-,31+,34+,35-,36?,38+,39-,40-,41-,42+,44?,47-,48-,49-/m1/s1.
What are the key properties of [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?
[(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 950.13 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-6-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxycarbonyloxyoxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11115693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).