4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide

C42H62N4O12 — CID 89309023

IUPAC4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(OCCCC(=O)NO)cc3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIInChI=1S/C42H62N4O12/c1-9-31-42(7)36-24(3)33(43-16-17-46(36)40(51)58-42)28-20-41(6,54-22-28)37(25(4)34(48)26(5)38(50)56-31)57-39-35(49)30(19-23(2)55-39)45(8)21-27-12-14-29(15-13-27)53-18-10-11-32(47)44-52/h12-15,23-26,28,30-31,35-37,39,49,52H,9-11,16-22H2,1-8H3,(H,44,47)/t23-,24+,25+,26-,28+,30+,31-,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyJSFGPHAAOJAVSL-NXLGHVMASA-N
MW814.97 g/mol
LogP3.67
Rot. Bonds11

About 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide

4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide (PubChem CID 89309023) has the molecular formula C42H62N4O12 and a molecular weight of 814.97 g/mol. Its IUPAC name is 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide
PubChem CID89309023
Molecular FormulaC42H62N4O12
Molecular Weight814.97 g/mol
Exact Mass814.44
IUPAC Name4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(OCCCC(=O)NO)cc3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIInChI=1S/C42H62N4O12/c1-9-31-42(7)36-24(3)33(43-16-17-46(36)40(51)58-42)28-20-41(6,54-22-28)37(25(4)34(48)26(5)38(50)56-31)57-39-35(49)30(19-23(2)55-39)45(8)21-27-12-14-29(15-13-27)53-18-10-11-32(47)44-52/h12-15,23-26,28,30-31,35-37,39,49,52H,9-11,16-22H2,1-8H3,(H,44,47)/t23-,24+,25+,26-,28+,30+,31-,35-,36-,37-,39+,41-,42-/m1/s1
InChIKeyJSFGPHAAOJAVSL-NXLGHVMASA-N
XLogP3.67
TPSA194.99 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.97
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide with MolForge

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Related Compounds

(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione
CID 88543886
(2R,5R,6R,7S,8S,9R,12R,13S,20R,21R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-10,15-dione
CID 89243650
(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 22770589
(4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione
CID 174067823
(2R,4R,5S,6R,8R,11R,12S,19R,20S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 135817943
(2R,4R,5R,6S,8R,11R,12S,19R)-5-[(2S,3R,4S,6R)-4-[2-[1-[3-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 140718863
5-[3-[[(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-7,9,14-trioxo-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-en-4-yl]oxy]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
CID 25085754
(2R,4S,5S,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,12,19-pentamethyl-8-prop-2-enyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 135853113
(2R,4R,5R,6R,8R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[5-[(Z)-methoxyiminomethyl]thiophen-2-yl]prop-2-ynyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 23327190
(2R,4S,5R,6R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,12,19-pentamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10189335
(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoxy]-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 22770688
(2R,4S,5R,6R,8R,11R,12S,19R,20R)-4-[3-(6-chloronaphthalen-2-yl)prop-2-ynoxy]-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10212921

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide?
The IUPAC name of 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide (CID 89309023) is 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide.
What is the SMILES notation for 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide?
The canonical SMILES for 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(OCCCC(=O)NO)cc3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C.
What is the InChIKey of 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide?
The InChIKey is JSFGPHAAOJAVSL-NXLGHVMASA-N. The full InChI is InChI=1S/C42H62N4O12/c1-9-31-42(7)36-24(3)33(43-16-17-46(36)40(51)58-42)28-20-41(6,54-22-28)37(25(4)34(48)26(5)38(50)56-31)57-39-35(49)30(19-23(2)55-39)45(8)21-27-12-14-29(15-13-27)53-18-10-11-32(47)44-52/h12-15,23-26,28,30-31,35-37,39,49,52H,9-11,16-22H2,1-8H3,(H,44,47)/t23-,24+,25+,26-,28+,30+,31-,35-,36-,37-,39+,41-,42-/m1/s1.
What are the key properties of 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide?
4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide has a molecular weight of 814.97 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-5,7,9,13,20-pentamethyl-8,10,15-trioxo-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-en-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenoxy]-N-hydroxybutanamide is sourced from PubChem (CID 89309023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).