4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid

C49H71FN2O13 — CID 57119115

IUPAC4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid
SMILESCCC1C=C(C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N)C(Oc4ccc(C(=O)O)cc4)C3)C(C)C(O)CC1=O)C(C)CC2OC
InChIInChI=1S/C49H71FN2O13/c1-9-32-21-26(2)42(50)27(3)22-40(61-7)44-41(62-8)23-29(5)49(60,65-44)45(55)46(56)52-19-11-10-12-36(52)48(59)64-43(30(6)37(53)25-38(32)54)28(4)20-31-13-18-35(51)39(24-31)63-34-16-14-33(15-17-34)47(57)58/h14-17,20-21,27,29-32,35-37,39-44,53,60H,9-13,18-19,22-25,51H2,1-8H3,(H,57,58)
InChIKeyJAFGUJDUJJEEJP-UHFFFAOYSA-N
MW915.11 g/mol
LogP5.52
Rot. Bonds8

About 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid

4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid (PubChem CID 57119115) has the molecular formula C49H71FN2O13 and a molecular weight of 915.11 g/mol. Its IUPAC name is 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid
PubChem CID57119115
Molecular FormulaC49H71FN2O13
Molecular Weight915.11 g/mol
Exact Mass914.49
IUPAC Name4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid
SMILESCCC1C=C(C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N)C(Oc4ccc(C(=O)O)cc4)C3)C(C)C(O)CC1=O)C(C)CC2OC
InChIInChI=1S/C49H71FN2O13/c1-9-32-21-26(2)42(50)27(3)22-40(61-7)44-41(62-8)23-29(5)49(60,65-44)45(55)46(56)52-19-11-10-12-36(52)48(59)64-43(30(6)37(53)25-38(32)54)28(4)20-31-13-18-35(51)39(24-31)63-34-16-14-33(15-17-34)47(57)58/h14-17,20-21,27,29-32,35-37,39-44,53,60H,9-13,18-19,22-25,51H2,1-8H3,(H,57,58)
InChIKeyJAFGUJDUJJEEJP-UHFFFAOYSA-N
XLogP5.52
TPSA221.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid?
The IUPAC name of 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid (CID 57119115) is 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid.
What is the SMILES notation for 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid?
The canonical SMILES for 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid is CCC1C=C(C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N)C(Oc4ccc(C(=O)O)cc4)C3)C(C)C(O)CC1=O)C(C)CC2OC.
What is the InChIKey of 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid?
The InChIKey is JAFGUJDUJJEEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H71FN2O13/c1-9-32-21-26(2)42(50)27(3)22-40(61-7)44-41(62-8)23-29(5)49(60,65-44)45(55)46(56)52-19-11-10-12-36(52)48(59)64-43(30(6)37(53)25-38(32)54)28(4)20-31-13-18-35(51)39(24-31)63-34-16-14-33(15-17-34)47(57)58/h14-17,20-21,27,29-32,35-37,39-44,53,60H,9-13,18-19,22-25,51H2,1-8H3,(H,57,58).
What are the key properties of 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid?
4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid has a molecular weight of 915.11 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[2-(17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]cyclohexyl]oxybenzoic acid is sourced from PubChem (CID 57119115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).