[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C33H57NO10 — CID 70962008

IUPAC[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESCCC1=C[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C1=O
InChIInChI=1S/C33H57NO10/c1-13-23-17-32(8,39)25(14-2)43-30(38)21(6)27(37)20(5)29(33(9,40-12)16-18(3)26(23)36)44-31-28(42-22(7)35)24(34(10)11)15-19(4)41-31/h17-21,24-25,27-29,31,37,39H,13-16H2,1-12H3/t18-,19-,20+,21-,24+,25-,27+,28-,29-,31+,32+,33+/m1/s1
InChIKeyXCTDUKDIBSKJFL-UZWCIENMSA-N
MW627.82 g/mol
LogP3.42
Rot. Bonds7

About [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 70962008) has the molecular formula C33H57NO10 and a molecular weight of 627.82 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
PubChem CID70962008
Molecular FormulaC33H57NO10
Molecular Weight627.82 g/mol
Exact Mass627.40
IUPAC Name[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
SMILESCCC1=C[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C1=O
InChIInChI=1S/C33H57NO10/c1-13-23-17-32(8,39)25(14-2)43-30(38)21(6)27(37)20(5)29(33(9,40-12)16-18(3)26(23)36)44-31-28(42-22(7)35)24(34(10)11)15-19(4)41-31/h17-21,24-25,27-29,31,37,39H,13-16H2,1-12H3/t18-,19-,20+,21-,24+,25-,27+,28-,29-,31+,32+,33+/m1/s1
InChIKeyXCTDUKDIBSKJFL-UZWCIENMSA-N
XLogP3.42
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11657897
[(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate
CID 53357731
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11520690
[(2S,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 134990487
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,4R,5R,6S,7S,8R,11R,12S,19R,20R)-11-ethyl-7-hydroxy-4-methoxy-2,4,6,8,12,17,17,19-octamethyl-9,14-dioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-5-yl]oxy]-6-methyloxan-3-yl] acetate
CID 10941554
CID 72799876
CID 72799876
(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 170793096
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 56961958
[(2R,3S,7R,9R,11S,12S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] 2-chloroacetate
CID 123421153
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-6-yl] prop-2-enoate
CID 123153549
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 11320339
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-ethoxyimino-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 91304160

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 70962008) is [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CCC1=C[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C1=O.
What is the InChIKey of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
The InChIKey is XCTDUKDIBSKJFL-UZWCIENMSA-N. The full InChI is InChI=1S/C33H57NO10/c1-13-23-17-32(8,39)25(14-2)43-30(38)21(6)27(37)20(5)29(33(9,40-12)16-18(3)26(23)36)44-31-28(42-22(7)35)24(34(10)11)15-19(4)41-31/h17-21,24-25,27-29,31,37,39H,13-16H2,1-12H3/t18-,19-,20+,21-,24+,25-,27+,28-,29-,31+,32+,33+/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 627.82 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 70962008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).