[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate

C47H72N2O11 — CID 23281906

IUPAC[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
SMILESC=C1CO[C@@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3N(CCCCCc4ccccc4)C(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1
InChIInChI=1S/C47H72N2O11/c1-13-37-47(10)41(49(45(53)60-47)23-19-15-18-22-35-20-16-14-17-21-35)31(5)38(51)29(3)25-46(9)42(32(6)39(33(7)43(52)58-37)54-26-28(2)27-55-46)59-44-40(57-34(8)50)36(48(11)12)24-30(4)56-44/h14,16-17,20-21,29-33,36-37,39-42,44H,2,13,15,18-19,22-27H2,1,3-12H3/t29-,30-,31+,32-,33-,36+,37-,39-,40-,41+,42-,44+,46+,47-/m1/s1
InChIKeyPXNYBPXAOKKYHL-OWEJGKLBSA-N
MW841.10 g/mol
LogP6.93
Rot. Bonds11

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 23281906) has the molecular formula C47H72N2O11 and a molecular weight of 841.10 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
PubChem CID23281906
Molecular FormulaC47H72N2O11
Molecular Weight841.10 g/mol
Exact Mass840.51
IUPAC Name[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
SMILESC=C1CO[C@@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3N(CCCCCc4ccccc4)C(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1
InChIInChI=1S/C47H72N2O11/c1-13-37-47(10)41(49(45(53)60-47)23-19-15-18-22-35-20-16-14-17-21-35)31(5)38(51)29(3)25-46(9)42(32(6)39(33(7)43(52)58-37)54-26-28(2)27-55-46)59-44-40(57-34(8)50)36(48(11)12)24-30(4)56-44/h14,16-17,20-21,29-33,36-37,39-42,44H,2,13,15,18-19,22-27H2,1,3-12H3/t29-,30-,31+,32-,33-,36+,37-,39-,40-,41+,42-,44+,46+,47-/m1/s1
InChIKeyPXNYBPXAOKKYHL-OWEJGKLBSA-N
XLogP6.93
TPSA139.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.10
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-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

(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-9-(4-phenylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267503
(1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11707674
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
CID 23267584
(1S,2R,5R,6S,10R,11R,13R,15R,18Z,21S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(2-phenylethoxyimino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11535095
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(2-phenylethoxyimino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267502
[(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 23725178
(1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11527987
(1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one
CID 10439854
[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11600386
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23280771
[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-(5-aminopentyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 11535272
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-[(4-phenylphenyl)methoxyimino]-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11600340

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate (CID 23281906) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate is C=C1CO[C@@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3N(CCCCCc4ccccc4)C(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1.
What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate?
The InChIKey is PXNYBPXAOKKYHL-OWEJGKLBSA-N. The full InChI is InChI=1S/C47H72N2O11/c1-13-37-47(10)41(49(45(53)60-47)23-19-15-18-22-35-20-16-14-17-21-35)31(5)38(51)29(3)25-46(9)42(32(6)39(33(7)43(52)58-37)54-26-28(2)27-55-46)59-44-40(57-34(8)50)36(48(11)12)24-30(4)56-44/h14,16-17,20-21,29-33,36-37,39-42,44H,2,13,15,18-19,22-27H2,1,3-12H3/t29-,30-,31+,32-,33-,36+,37-,39-,40-,41+,42-,44+,46+,47-/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate?
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 841.10 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,6S,10S,11R,13R,15S,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-18-methylidene-3,8,12-trioxo-9-(5-phenylpentyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 23281906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).