[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate

C34H49FO7 — CID 127030067

IUPAC[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@@H](F)[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@]53C)[C@@]2(C)CC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H49FO7/c1-18-9-12-33-14-13-32(8)31(7)11-10-23-29(5,16-22(38)27(41-21(4)37)30(23,6)17-40-20(3)36)24(31)15-25(35)34(32,42-28(33)39)26(33)19(18)2/h18-19,23-27H,9-17H2,1-8H3/t18-,19+,23-,24-,25-,26-,27+,29+,30+,31-,32+,33+,34+/m1/s1
InChIKeySDBLJKHTTLQCAO-KHLBIMLCSA-N
MW588.76 g/mol
LogP6.01
Rot. Bonds3

About [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate

[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate (PubChem CID 127030067) has the molecular formula C34H49FO7 and a molecular weight of 588.76 g/mol. Its IUPAC name is [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
PubChem CID127030067
Molecular FormulaC34H49FO7
Molecular Weight588.76 g/mol
Exact Mass588.35
IUPAC Name[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@@H](F)[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@]53C)[C@@]2(C)CC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H49FO7/c1-18-9-12-33-14-13-32(8)31(7)11-10-23-29(5,16-22(38)27(41-21(4)37)30(23,6)17-40-20(3)36)24(31)15-25(35)34(32,42-28(33)39)26(33)19(18)2/h18-19,23-27H,9-17H2,1-8H3/t18-,19+,23-,24-,25-,26-,27+,29+,30+,31-,32+,33+,34+/m1/s1
InChIKeySDBLJKHTTLQCAO-KHLBIMLCSA-N
XLogP6.01
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate with MolForge

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Related Compounds

(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-16-fluoro-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-11,23-dione
CID 127033328
(1S,4S,5R,8R,11Z,13R,14R,16R,17S,18R,19S,20R)-16-fluoro-11-(hydroxymethylidene)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 66556853
[(1S,4S,5R,8R,9R,12R,13S,15R,16S,17R,18S,19R)-15-fluoro-11-formyl-4,5,9,12,18,19-hexamethyl-22-oxo-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.08,12]tricos-10-en-9-yl]methyl butanoate
CID 127033154
methyl (2S)-2-[(1S,4S,5R,8R,9R,10R,11R,13R,14R,16R,17S,18R,19S,20R)-10,11-diacetyloxy-9-(acetyloxymethyl)-16-fluoro-4,5,9,13,19,20-hexamethyl-23-oxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-24-yl]propanoate
CID 127034233
(1S,4S,5R,8R,13R,14R,16S,17S,18R,19S,20R)-16-fluoro-4,5,9,9,13,19,20-heptamethyl-10,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 66556851
[(1S,4S,5R,8S,10S,13S,14R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl] acetate
CID 124605158
6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
CID 73189934
[(3bS,6S,7S,9aR)-7-acetyloxy-3b-(hydroxymethyl)-6,9a-dimethyl-8-oxo-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
CID 11796978
(1S,5R,10S,13S,17S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 45115135
(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-11-[(4-bromophenyl)methylidene]-16-fluoro-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 155533539
(1S,4S,5R,8R,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione
CID 6477046
(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-4,5,9,9,13,20,20-heptamethyl-11-[[4-(trifluoromethyl)phenyl]methylidene]-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 155517878

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate?
The IUPAC name of [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate (CID 127030067) is [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate?
The canonical SMILES for [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@@H](F)[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@]53C)[C@@]2(C)CC(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate?
The InChIKey is SDBLJKHTTLQCAO-KHLBIMLCSA-N. The full InChI is InChI=1S/C34H49FO7/c1-18-9-12-33-14-13-32(8)31(7)11-10-23-29(5,16-22(38)27(41-21(4)37)30(23,6)17-40-20(3)36)24(31)15-25(35)34(32,42-28(33)39)26(33)19(18)2/h18-19,23-27H,9-17H2,1-8H3/t18-,19+,23-,24-,25-,26-,27+,29+,30+,31-,32+,33+,34+/m1/s1.
What are the key properties of [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate?
[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate has a molecular weight of 588.76 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate is sourced from PubChem (CID 127030067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).