(18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

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

(18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 67881878) has the molecular formula C43H69FN2O11 and a molecular weight of 809.03 g/mol. Its IUPAC name is (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

Compound Name	(18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
PubChem CID	67881878
Molecular Formula	C43H69FN2O11
Molecular Weight	809.03 g/mol
Exact Mass	808.49
IUPAC Name	(18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES	CCC1/C=C(\C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
InChI	InChI=1S/C43H69FN2O11/c1-10-29-18-23(2)37(44)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)46-16-12-11-13-31(46)42(51)56-38(27(6)32(47)22-33(29)48)25(4)17-28-14-15-30(45)34(21-28)53-7/h17-18,24,26-32,34-39,47,52H,10-16,19-22,45H2,1-9H3/b23-18+,25-17?
InChIKey	FNFMRQRKOLQUEW-IUTYQVKKSA-N
XLogP	4.39
TPSA	184.15 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	6
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 67881878) is (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CCC1/C=C(\C)C(F)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(N)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC.

What is the InChIKey of (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is FNFMRQRKOLQUEW-IUTYQVKKSA-N. The full InChI is InChI=1S/C43H69FN2O11/c1-10-29-18-23(2)37(44)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)46-16-12-11-13-31(46)42(51)56-38(27(6)32(47)22-33(29)48)25(4)17-28-14-15-30(45)34(21-28)53-7/h17-18,24,26-32,34-39,47,52H,10-16,19-22,45H2,1-9H3/b23-18+,25-17?.

What are the key properties of (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

(18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 809.03 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 67881878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).