[(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

C34H49FO5 — CID 127033154

IUPAC[(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
SMILESCCCC(=O)OC[C@]1(C)C=C(C=O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](F)[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@]31C
InChIInChI=1S/C34H49FO5/c1-8-9-26(37)39-19-29(4)17-22(18-36)32(7)23(29)11-12-30(5)24(32)16-25(35)34-27-21(3)20(2)10-13-33(27,28(38)40-34)15-14-31(30,34)6/h17-18,20-21,23-25,27H,8-16,19H2,1-7H3/t20-,21+,23+,24+,25-,27-,29+,30-,31+,32+,33+,34+/m1/s1
InChIKeyLLVADGWGMNRZTI-YWNGUQQISA-N
MW556.76 g/mol
LogP7.02
Rot. Bonds5

About [(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

[(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 (PubChem CID 127033154) has the molecular formula C34H49FO5 and a molecular weight of 556.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID127033154
Molecular FormulaC34H49FO5
Molecular Weight556.76 g/mol
Exact Mass556.36
IUPAC Name[(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
SMILESCCCC(=O)OC[C@]1(C)C=C(C=O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](F)[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@]31C
InChIInChI=1S/C34H49FO5/c1-8-9-26(37)39-19-29(4)17-22(18-36)32(7)23(29)11-12-30(5)24(32)16-25(35)34-27-21(3)20(2)10-13-33(27,28(38)40-34)15-14-31(30,34)6/h17-18,20-21,23-25,27H,8-16,19H2,1-7H3/t20-,21+,23+,24+,25-,27-,29+,30-,31+,32+,33+,34+/m1/s1
InChIKeyLLVADGWGMNRZTI-YWNGUQQISA-N
XLogP7.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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,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,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
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
[(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
(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,13S,14R,17S,18R)-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 154790183
(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione
CID 57415453
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,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,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 101258105

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)OC[C@]1(C)C=C(C=O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](F)[C@]23OC(=O)[C@@]4(CC[C@@H](C)[C@H](C)[C@H]42)CC[C@]31C.
What is the InChIKey of [(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?
The InChIKey is LLVADGWGMNRZTI-YWNGUQQISA-N. The full InChI is InChI=1S/C34H49FO5/c1-8-9-26(37)39-19-29(4)17-22(18-36)32(7)23(29)11-12-30(5)24(32)16-25(35)34-27-21(3)20(2)10-13-33(27,28(38)40-34)15-14-31(30,34)6/h17-18,20-21,23-25,27H,8-16,19H2,1-7H3/t20-,21+,23+,24+,25-,27-,29+,30-,31+,32+,33+,34+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 556.76 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 127033154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).