[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate

C54H96N2O14S4 — CID 154623894

IUPAC[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2OC(=O)CCCCC2CCSS2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)CCCCC2CCSS2)[C@]1(C)O
InChIInChI=1S/C54H96N2O14S4/c1-15-41-54(10,62)49(68-43(58)23-19-17-21-39-25-27-72-74-39)36(6)56(13)31-32(2)29-52(8,61)48(34(4)45(35(5)50(60)66-41)69-44-30-53(9,63-14)47(59)37(7)65-44)70-51-46(40(55(11)12)28-33(3)64-51)67-42(57)22-18-16-20-38-24-26-71-73-38/h32-41,44-49,51,59,61-62H,15-31H2,1-14H3/t32-,33-,34+,35-,36-,37+,38?,39?,40?,41-,44+,45+,46-,47+,48-,49-,51+,52-,53-,54-/m1/s1
InChIKeyHNUJPLZUBQTBID-RXUUNOBESA-N
MW1125.63 g/mol
LogP8.43
Rot. Bonds19

About [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate

[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate (PubChem CID 154623894) has the molecular formula C54H96N2O14S4 and a molecular weight of 1125.63 g/mol. Its IUPAC name is [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate
PubChem CID154623894
Molecular FormulaC54H96N2O14S4
Molecular Weight1125.63 g/mol
Exact Mass1124.57
IUPAC Name[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2OC(=O)CCCCC2CCSS2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)CCCCC2CCSS2)[C@]1(C)O
InChIInChI=1S/C54H96N2O14S4/c1-15-41-54(10,62)49(68-43(58)23-19-17-21-39-25-27-72-74-39)36(6)56(13)31-32(2)29-52(8,61)48(34(4)45(35(5)50(60)66-41)69-44-30-53(9,63-14)47(59)37(7)65-44)70-51-46(40(55(11)12)28-33(3)64-51)67-42(57)22-18-16-20-38-24-26-71-73-38/h32-41,44-49,51,59,61-62H,15-31H2,1-14H3/t32-,33-,34+,35-,36-,37+,38?,39?,40?,41-,44+,45+,46-,47+,48-,49-,51+,52-,53-,54-/m1/s1
InChIKeyHNUJPLZUBQTBID-RXUUNOBESA-N
XLogP8.43
TPSA192.22 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.63
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate with MolForge

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Related Compounds

cis-(3R,9S)-3-[5-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-5-oxopentyl]-12,12-dimethyl-11-oxo-1,2,6,7-tetrathiacyclododecane-9-carboxylic acid
CID 167634513
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 170942294
2-bromoethyl [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
CID 154623859
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (2S)-2-hydroxypropanoate
CID 165173035
(2R,3S,4R,5R,8R,10R,12S,14R)-11-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 84819053
(E)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobut-2-enoic acid
CID 71766739
1-O-butyl 4-O-[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(2S,3R,4S,5S,8S,11S,12R,13R,14S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] (E)-but-2-enedioate
CID 170942298
[4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 2-(4-methoxyphenyl)acetate
CID 175294461
[11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate
CID 166666705
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71066582
(2R,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 131887698
(3S,4R,5R,10R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 11969951

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate (CID 154623894) is [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2OC(=O)CCCCC2CCSS2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)CCCCC2CCSS2)[C@]1(C)O.
What is the InChIKey of [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate?
The InChIKey is HNUJPLZUBQTBID-RXUUNOBESA-N. The full InChI is InChI=1S/C54H96N2O14S4/c1-15-41-54(10,62)49(68-43(58)23-19-17-21-39-25-27-72-74-39)36(6)56(13)31-32(2)29-52(8,61)48(34(4)45(35(5)50(60)66-41)69-44-30-53(9,63-14)47(59)37(7)65-44)70-51-46(40(55(11)12)28-33(3)64-51)67-42(57)22-18-16-20-38-24-26-71-73-38/h32-41,44-49,51,59,61-62H,15-31H2,1-14H3/t32-,33-,34+,35-,36-,37+,38?,39?,40?,41-,44+,45+,46-,47+,48-,49-,51+,52-,53-,54-/m1/s1.
What are the key properties of [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate?
[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate has a molecular weight of 1125.63 g/mol, XLogP of 8.43, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 154623894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).