5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide

C45H61N5O9S — CID 10010775

IUPAC5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(CC#Cc2ccc(C(=O)Nc3cccnc3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIInChI=1S/C45H61N5O9S/c1-11-34-45(8)38-27(4)35(47-20-21-50(38)43(55)59-45)25(2)23-44(7,18-12-15-31-16-17-33(60-31)40(53)48-30-14-13-19-46-24-30)39(28(5)36(51)29(6)41(54)57-34)58-42-37(52)32(49(9)10)22-26(3)56-42/h13-14,16-17,19,24-29,32,34,37-39,42,52H,11,18,20-23H2,1-10H3,(H,48,53)/t25-,26-,27+,28+,29-,32+,34-,37-,38-,39-,42?,44+,45-/m1/s1
InChIKeyFZWLKCVQUJMELH-NLQLPGQKSA-N
MW848.08 g/mol
LogP5.83
Rot. Bonds7

About 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide

5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide (PubChem CID 10010775) has the molecular formula C45H61N5O9S and a molecular weight of 848.08 g/mol. Its IUPAC name is 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
PubChem CID10010775
Molecular FormulaC45H61N5O9S
Molecular Weight848.08 g/mol
Exact Mass847.42
IUPAC Name5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(CC#Cc2ccc(C(=O)Nc3cccnc3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIInChI=1S/C45H61N5O9S/c1-11-34-45(8)38-27(4)35(47-20-21-50(38)43(55)59-45)25(2)23-44(7,18-12-15-31-16-17-33(60-31)40(53)48-30-14-13-19-46-24-30)39(28(5)36(51)29(6)41(54)57-34)58-42-37(52)32(49(9)10)22-26(3)56-42/h13-14,16-17,19,24-29,32,34,37-39,42,52H,11,18,20-23H2,1-10H3,(H,48,53)/t25-,26-,27+,28+,29-,32+,34-,37-,38-,39-,42?,44+,45-/m1/s1
InChIKeyFZWLKCVQUJMELH-NLQLPGQKSA-N
XLogP5.83
TPSA169.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.08
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide with MolForge

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Related Compounds

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,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
5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,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-[4-(thiadiazol-5-yl)phenyl]thiophene-2-carboxamide
CID 10153811
(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,19-hexamethyl-4-[3-(4-pyridin-2-yloxyphenyl)prop-2-ynyl]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 11765914
isoquinolin-4-ylmethyl 2-[5-[3-[[(2R,4S,5R,6R,8R,11R,12S,19R,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]thiophen-2-yl]ethanimidate
CID 10175907
(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
(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-2,4,6,12,19-pentamethyl-4-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 25091611
(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,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,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2,4,6,8,12,19-hexamethyl-11-propyl-4-(3-quinolin-6-ylprop-2-ynoxy)-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 25077615
(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,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 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide (CID 10010775) is 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(CC#Cc2ccc(C(=O)Nc3cccnc3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C.
What is the InChIKey of 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is FZWLKCVQUJMELH-NLQLPGQKSA-N. The full InChI is InChI=1S/C45H61N5O9S/c1-11-34-45(8)38-27(4)35(47-20-21-50(38)43(55)59-45)25(2)23-44(7,18-12-15-31-16-17-33(60-31)40(53)48-30-14-13-19-46-24-30)39(28(5)36(51)29(6)41(54)57-34)58-42-37(52)32(49(9)10)22-26(3)56-42/h13-14,16-17,19,24-29,32,34,37-39,42,52H,11,18,20-23H2,1-10H3,(H,48,53)/t25-,26-,27+,28+,29-,32+,34-,37-,38-,39-,42?,44+,45-/m1/s1.
What are the key properties of 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide?
5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 848.08 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(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]prop-1-ynyl]-N-pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 10010775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).