(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C41H56F3NO8 — CID 140521867

IUPAC(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@]23COCC(C)([C@H]1OCC(N)c1ccc(OC(F)(F)F)cc1)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
InChIInChI=1S/C41H56F3NO8/c1-22(2)23(3)36(5)15-16-38(7)27-13-14-31-37(6)20-50-21-40(31,28(27)17-32(47)39(38,8)33(36)35(48)49)18-30(52-24(4)46)34(37)51-19-29(45)25-9-11-26(12-10-25)53-41(42,43)44/h9-12,17,22-23,27,29-31,33-34H,13-16,18-21,45H2,1-8H3,(H,48,49)/t23-,27+,29?,30-,31+,33-,34+,36-,37?,38-,39+,40+/m1/s1
InChIKeyQBBRRGCENUGDEK-MHYGTTEESA-N
MW747.89 g/mol
LogP7.67
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 140521867) has the molecular formula C41H56F3NO8 and a molecular weight of 747.89 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID140521867
Molecular FormulaC41H56F3NO8
Molecular Weight747.89 g/mol
Exact Mass747.40
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@@]23COCC(C)([C@H]1OCC(N)c1ccc(OC(F)(F)F)cc1)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
InChIInChI=1S/C41H56F3NO8/c1-22(2)23(3)36(5)15-16-38(7)27-13-14-31-37(6)20-50-21-40(31,28(27)17-32(47)39(38,8)33(36)35(48)49)18-30(52-24(4)46)34(37)51-19-29(45)25-9-11-26(12-10-25)53-41(42,43)44/h9-12,17,22-23,27,29-31,33-34H,13-16,18-21,45H2,1-8H3,(H,48,49)/t23-,27+,29?,30-,31+,33-,34+,36-,37?,38-,39+,40+/m1/s1
InChIKeyQBBRRGCENUGDEK-MHYGTTEESA-N
XLogP7.67
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 140521867) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(=O)O[C@@H]1C[C@@]23COCC(C)([C@H]1OCC(N)c1ccc(OC(F)(F)F)cc1)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is QBBRRGCENUGDEK-MHYGTTEESA-N. The full InChI is InChI=1S/C41H56F3NO8/c1-22(2)23(3)36(5)15-16-38(7)27-13-14-31-37(6)20-50-21-40(31,28(27)17-32(47)39(38,8)33(36)35(48)49)18-30(52-24(4)46)34(37)51-19-29(45)25-9-11-26(12-10-25)53-41(42,43)44/h9-12,17,22-23,27,29-31,33-34H,13-16,18-21,45H2,1-8H3,(H,48,49)/t23-,27+,29?,30-,31+,33-,34+,36-,37?,38-,39+,40+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 747.89 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 140521867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).