[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate

C42H75NO13 — CID 10033298

IUPAC[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1[C@H](OC2C(C)C(O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C3OC2(C)CC3C)O[C@H](C)C[C@@H]1N(C)C
InChIInChI=1S/C42H75NO13/c1-15-17-18-30(44)53-34-28(43(12)13)19-23(4)50-39(34)55-37-25(6)33(54-31-21-40(9,49-14)36(46)27(8)51-31)26(7)38(47)52-29(16-2)42(11,48)35(45)24(5)32-22(3)20-41(37,10)56-32/h22-29,31-37,39,45-46,48H,15-21H2,1-14H3/t22?,23-,24?,25?,26?,27+,28+,29?,31+,32?,33?,34-,35?,36+,37?,39+,40-,41?,42?/m1/s1
InChIKeyUCSWEJZZFXDAKL-QWEFVCDWSA-N
MW802.06 g/mol
LogP4.36
Rot. Bonds11

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate (PubChem CID 10033298) has the molecular formula C42H75NO13 and a molecular weight of 802.06 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate
PubChem CID10033298
Molecular FormulaC42H75NO13
Molecular Weight802.06 g/mol
Exact Mass801.52
IUPAC Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate
SMILESCCCCC(=O)O[C@H]1[C@H](OC2C(C)C(O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C3OC2(C)CC3C)O[C@H](C)C[C@@H]1N(C)C
InChIInChI=1S/C42H75NO13/c1-15-17-18-30(44)53-34-28(43(12)13)19-23(4)50-39(34)55-37-25(6)33(54-31-21-40(9,49-14)36(46)27(8)51-31)26(7)38(47)52-29(16-2)42(11,48)35(45)24(5)32-22(3)20-41(37,10)56-32/h22-29,31-37,39,45-46,48H,15-21H2,1-14H3/t22?,23-,24?,25?,26?,27+,28+,29?,31+,32?,33?,34-,35?,36+,37?,39+,40-,41?,42?/m1/s1
InChIKeyUCSWEJZZFXDAKL-QWEFVCDWSA-N
XLogP4.36
TPSA171.91 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.06
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate with MolForge

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Related Compounds

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,3R,4S,5R,8R,9S,10S,11R,12S,14S)-5-ethyl-3,4-dihydroxy-9-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] 4-bromobenzoate
CID 10056576
[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate
CID 10440297
[4-(dimethylamino)-2-[[(3R,4S,6R,7S,9R,11R,12R,13S)-14-ethyl-7,12,13-trihydroxy-4-[(5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate
CID 139292079
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate
CID 6602290
4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S)-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate
CID 166639327
alumane;4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate
CID 173403153
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-propanoyloxypropanoate
CID 154809240
[(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] (6R)-6,8-bis(sulfanyl)octanoate
CID 170942325
4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate
CID 85150383
(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 16661119
[(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
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 44563497

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate?
The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate (CID 10033298) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate.
What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate?
The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate is CCCCC(=O)O[C@H]1[C@H](OC2C(C)C(O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C3OC2(C)CC3C)O[C@H](C)C[C@@H]1N(C)C.
What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate?
The InChIKey is UCSWEJZZFXDAKL-QWEFVCDWSA-N. The full InChI is InChI=1S/C42H75NO13/c1-15-17-18-30(44)53-34-28(43(12)13)19-23(4)50-39(34)55-37-25(6)33(54-31-21-40(9,49-14)36(46)27(8)51-31)26(7)38(47)52-29(16-2)42(11,48)35(45)24(5)32-22(3)20-41(37,10)56-32/h22-29,31-37,39,45-46,48H,15-21H2,1-14H3/t22?,23-,24?,25?,26?,27+,28+,29?,31+,32?,33?,34-,35?,36+,37?,39+,40-,41?,42?/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate?
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate has a molecular weight of 802.06 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadecan-11-yl]oxy]-6-methyloxan-3-yl] pentanoate is sourced from PubChem (CID 10033298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).