(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

C42H67FN6O9 — CID 10234454

IUPAC(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
SMILESCCN(C)N1C(=O)O[C@]2(C)[C@@H](C)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OCCCc3nc4ccccc4[nH]3)C[C@@H](C)C(N)[C@H](C)[C@@H]12
InChIInChI=1S/C42H67FN6O9/c1-13-48(12)49-34-25(4)32(44)23(2)22-40(7,54-20-16-19-31-45-28-17-14-15-18-29(28)46-31)36(57-37-33(50)30(47(10)11)21-24(3)55-37)26(5)35(51)41(8,43)38(52)56-27(6)42(34,9)58-39(49)53/h14-15,17-18,23-27,30,32-34,36-37,50H,13,16,19-22,44H2,1-12H3,(H,45,46)/t23-,24-,25+,26+,27-,30+,32?,33-,34-,36-,37+,40+,41?,42-/m1/s1
InChIKeyROPOTLOZRNNERL-IJWZHOKHSA-N
MW819.03 g/mol
LogP4.40
Rot. Bonds10

About (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 10234454) has the molecular formula C42H67FN6O9 and a molecular weight of 819.03 g/mol. Its IUPAC name is (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

Compound Name(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
PubChem CID10234454
Molecular FormulaC42H67FN6O9
Molecular Weight819.03 g/mol
Exact Mass818.50
IUPAC Name(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
SMILESCCN(C)N1C(=O)O[C@]2(C)[C@@H](C)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OCCCc3nc4ccccc4[nH]3)C[C@@H](C)C(N)[C@H](C)[C@@H]12
InChIInChI=1S/C42H67FN6O9/c1-13-48(12)49-34-25(4)32(44)23(2)22-40(7,54-20-16-19-31-45-28-17-14-15-18-29(28)46-31)36(57-37-33(50)30(47(10)11)21-24(3)55-37)26(5)35(51)41(8,43)38(52)56-27(6)42(34,9)58-39(49)53/h14-15,17-18,23-27,30,32-34,36-37,50H,13,16,19-22,44H2,1-12H3,(H,45,46)/t23-,24-,25+,26+,27-,30+,32?,33-,34-,36-,37+,40+,41?,42-/m1/s1
InChIKeyROPOTLOZRNNERL-IJWZHOKHSA-N
XLogP4.40
TPSA182.01 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.03
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione with MolForge

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Related Compounds

(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-9-[2-(pyridin-4-ylmethylamino)ethoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 10284106
(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(3-phenylpropyl)amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 10234279
(1S,2S,7R,8R,9S,11R,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl-[3-(7-methoxyquinolin-4-yl)propyl]amino]-5-fluoro-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 23004287
(1S,2S,5S,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-15-prop-2-enyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 23281432
(1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 91032469
(1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-3-ylprop-2-ynoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10306033
(2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23376612
(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140702924
(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10212935
(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-(3-quinolin-5-ylpropyl)-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
CID 10234478
(1S,2R,7S,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
CID 158428800
(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 171349948

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The IUPAC name of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 10234454) is (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.
What is the SMILES notation for (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The canonical SMILES for (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is CCN(C)N1C(=O)O[C@]2(C)[C@@H](C)OC(=O)C(C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OCCCc3nc4ccccc4[nH]3)C[C@@H](C)C(N)[C@H](C)[C@@H]12.
What is the InChIKey of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The InChIKey is ROPOTLOZRNNERL-IJWZHOKHSA-N. The full InChI is InChI=1S/C42H67FN6O9/c1-13-48(12)49-34-25(4)32(44)23(2)22-40(7,54-20-16-19-31-45-28-17-14-15-18-29(28)46-31)36(57-37-33(50)30(47(10)11)21-24(3)55-37)26(5)35(51)41(8,43)38(52)56-27(6)42(34,9)58-39(49)53/h14-15,17-18,23-27,30,32-34,36-37,50H,13,16,19-22,44H2,1-12H3,(H,45,46)/t23-,24-,25+,26+,27-,30+,32?,33-,34-,36-,37+,40+,41?,42-/m1/s1.
What are the key properties of (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
(1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 819.03 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8R,9S,11R,13S,14R)-12-amino-9-[3-(1H-benzimidazol-2-yl)propoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[ethyl(methyl)amino]-5-fluoro-1,2,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 10234454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).