[(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate

C43H70N2O16 — CID 66626564

IUPAC[(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@H]3O[C@@H]4O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]4OC(=O)C[C@H](C[C@@]3(C)OC)C(=O)N[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C43H70N2O16/c1-15-29-43(11,52)35(49)24(6)44-38(50)27-18-31(48)58-34-28(45(12)26(8)46)17-21(3)55-40(34)61-36(41(9,19-27)53-13)22(4)33(23(5)39(51)57-29)60-32-20-42(10,54-14)37(25(7)56-32)59-30(47)16-2/h16,21-25,27-29,32-37,40,49,52H,2,15,17-20H2,1,3-14H3,(H,44,50)/t21-,22+,23-,24-,25+,27-,28+,29-,32+,33+,34-,35-,36-,37+,40+,41-,42-,43-/m1/s1
InChIKeyUFQHRKVGNAYJCV-AYPNACMSSA-N
MW871.03 g/mol
LogP2.33
Rot. Bonds8

About [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate

[(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate (PubChem CID 66626564) has the molecular formula C43H70N2O16 and a molecular weight of 871.03 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
PubChem CID66626564
Molecular FormulaC43H70N2O16
Molecular Weight871.03 g/mol
Exact Mass870.47
IUPAC Name[(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@H]3O[C@@H]4O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]4OC(=O)C[C@H](C[C@@]3(C)OC)C(=O)N[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC
InChIInChI=1S/C43H70N2O16/c1-15-29-43(11,52)35(49)24(6)44-38(50)27-18-31(48)58-34-28(45(12)26(8)46)17-21(3)55-40(34)61-36(41(9,19-27)53-13)22(4)33(23(5)39(51)57-29)60-32-20-42(10,54-14)37(25(7)56-32)59-30(47)16-2/h16,21-25,27-29,32-37,40,49,52H,2,15,17-20H2,1,3-14H3,(H,44,50)/t21-,22+,23-,24-,25+,27-,28+,29-,32+,33+,34-,35-,36-,37+,40+,41-,42-,43-/m1/s1
InChIKeyUFQHRKVGNAYJCV-AYPNACMSSA-N
XLogP2.33
TPSA224.15 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.03
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate with MolForge

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Related Compounds

[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[acetyl(methyl)amino]-3-acetyloxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
CID 59801507
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 2-(diethylamino)acetate
CID 59435834
[(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
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(2-methylpropylamino)propanoate
CID 59801530
[6-[[(14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,7,9,11,13-heptamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 59970396
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(diethylamino)propanoate
CID 59435832
3-chloropropanoyl chloride;[(2S,3S,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate;[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl] prop-2-enoate;methane
CID 157074072
(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-7-azacyclopentadecane-6,15-dione
CID 12072737
[(2S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-(diethylamino)propanoate;[(2S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
CID 161095907
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-10-methoxy-3,5,8,10,12,14-hexamethyl-7,15-dioxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] 3-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]propanoate
CID 59801593
(3R,4S,5S,6R,7R,9R,11S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59302464
(3R,4S,5S,6R,7R,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-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59828320

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate?
The IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate (CID 66626564) is [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate is C=CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@H]3O[C@@H]4O[C@H](C)C[C@H](N(C)C(C)=O)[C@H]4OC(=O)C[C@H](C[C@@]3(C)OC)C(=O)N[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC.
What is the InChIKey of [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate?
The InChIKey is UFQHRKVGNAYJCV-AYPNACMSSA-N. The full InChI is InChI=1S/C43H70N2O16/c1-15-29-43(11,52)35(49)24(6)44-38(50)27-18-31(48)58-34-28(45(12)26(8)46)17-21(3)55-40(34)61-36(41(9,19-27)53-13)22(4)33(23(5)39(51)57-29)60-32-20-42(10,54-14)37(25(7)56-32)59-30(47)16-2/h16,21-25,27-29,32-37,40,49,52H,2,15,17-20H2,1,3-14H3,(H,44,50)/t21-,22+,23-,24-,25+,27-,28+,29-,32+,33+,34-,35-,36-,37+,40+,41-,42-,43-/m1/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate?
[(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate has a molecular weight of 871.03 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[[(1S,4R,5R,6S,7R,10R,11S,12S,13R,15S,17R,19S,20R,25R)-19-[acetyl(methyl)amino]-7-ethyl-5,6-dihydroxy-25-methoxy-4,6,10,12,17,25-hexamethyl-2,9,22-trioxo-8,14,16,21-tetraoxa-3-azatricyclo[11.10.2.015,20]pentacosan-11-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate is sourced from PubChem (CID 66626564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).