(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

C30H45FO5 — CID 127033328

IUPAC(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
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)CC(=O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@H]13
InChIInChI=1S/C30H45FO5/c1-16-7-10-29-12-11-28(6)27(5)9-8-19-25(3,14-18(33)23(34)26(19,4)15-32)20(27)13-21(31)30(28,36-24(29)35)22(29)17(16)2/h16-17,19-23,32,34H,7-15H2,1-6H3/t16-,17+,19-,20-,21-,22-,23+,25+,26+,27-,28+,29+,30+/m1/s1
InChIKeyLAFIIGYHPPNSPQ-XUIWJNRKSA-N
MW504.68 g/mol
LogP4.86
Rot. Bonds1

About (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

(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 (PubChem CID 127033328) has the molecular formula C30H45FO5 and a molecular weight of 504.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127033328
Molecular FormulaC30H45FO5
Molecular Weight504.68 g/mol
Exact Mass504.33
IUPAC Name(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
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)CC(=O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@H]13
InChIInChI=1S/C30H45FO5/c1-16-7-10-29-12-11-28(6)27(5)9-8-19-25(3,14-18(33)23(34)26(19,4)15-32)20(27)13-21(31)30(28,36-24(29)35)22(29)17(16)2/h16-17,19-23,32,34H,7-15H2,1-6H3/t16-,17+,19-,20-,21-,22-,23+,25+,26+,27-,28+,29+,30+/m1/s1
InChIKeyLAFIIGYHPPNSPQ-XUIWJNRKSA-N
XLogP4.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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,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,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
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,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
10-hydroxy-9-(hydroxymethyl)-4,5,9,13-tetramethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-one
CID 162982497
(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
(1S,2R,4aS,6S,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-6,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-oxo-1,2,3,4,5,6,6a,7,8,8a,10,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 71524142
(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,5S,8S,9S,10S,13S,14R,17S,18S,19R,20R)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-16-one
CID 162906212

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)CC(=O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]24C)[C@H]13.
What is the InChIKey of (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?
The InChIKey is LAFIIGYHPPNSPQ-XUIWJNRKSA-N. The full InChI is InChI=1S/C30H45FO5/c1-16-7-10-29-12-11-28(6)27(5)9-8-19-25(3,14-18(33)23(34)26(19,4)15-32)20(27)13-21(31)30(28,36-24(29)35)22(29)17(16)2/h16-17,19-23,32,34H,7-15H2,1-6H3/t16-,17+,19-,20-,21-,22-,23+,25+,26+,27-,28+,29+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.68 g/mol, XLogP of 4.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 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)-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 is sourced from PubChem (CID 127033328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).