(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

C31H42FNO3 — CID 66556851

IUPAC(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
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@H]13)[C@@H](F)C[C@@H]1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@]14C
InChIInChI=1S/C31H42FNO3/c1-17-8-11-30-13-12-29(7)28(6)10-9-20-26(3,4)24(34)19(16-33)15-27(20,5)21(28)14-22(32)31(29,36-25(30)35)23(30)18(17)2/h15,17-18,20-23H,8-14H2,1-7H3/t17-,18+,20+,21-,22+,23-,27+,28-,29+,30+,31+/m1/s1
InChIKeyFHXMUHQBOOCLHA-RYHHJEBOSA-N
MW495.68 g/mol
LogP6.59
Rot. Bonds

About (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

(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 (PubChem CID 66556851) has the molecular formula C31H42FNO3 and a molecular weight of 495.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66556851
Molecular FormulaC31H42FNO3
Molecular Weight495.68 g/mol
Exact Mass495.31
IUPAC Name(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
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@H]13)[C@@H](F)C[C@@H]1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@]14C
InChIInChI=1S/C31H42FNO3/c1-17-8-11-30-13-12-29(7)28(6)10-9-20-26(3,4)24(34)19(16-33)15-27(20,5)21(28)14-22(32)31(29,36-25(30)35)23(30)18(17)2/h15,17-18,20-23H,8-14H2,1-7H3/t17-,18+,20+,21-,22+,23-,27+,28-,29+,30+,31+/m1/s1
InChIKeyFHXMUHQBOOCLHA-RYHHJEBOSA-N
XLogP6.59
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 86302454
(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,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,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,13R,17S)-4,5,9,9,13,20,20,24-octamethyl-10,16,23-trioxo-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 163440511
(6bS)-6a-hydroxy-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 144586862
(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,13R,17R)-4,5,9,9,13,20,20-heptamethyl-16-methylidene-10,23-dioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 89119563
(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
(5aR,11aR)-10-cyano-N-(2,2-difluoroethyl)-1,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;prop-1-ene
CID 143987157

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@H]13)[C@@H](F)C[C@@H]1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@]14C.
What is the InChIKey of (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?
The InChIKey is FHXMUHQBOOCLHA-RYHHJEBOSA-N. The full InChI is InChI=1S/C31H42FNO3/c1-17-8-11-30-13-12-29(7)28(6)10-9-20-26(3,4)24(34)19(16-33)15-27(20,5)21(28)14-22(32)31(29,36-25(30)35)23(30)18(17)2/h15,17-18,20-23H,8-14H2,1-7H3/t17-,18+,20+,21-,22+,23-,27+,28-,29+,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.68 g/mol, XLogP of 6.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66556851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).