(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

C38H48F4O3 — CID 155517878

IUPAC(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
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)C/C(=C\c6ccc(C(F)(F)F)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
InChIInChI=1S/C38H48F4O3/c1-31(2)14-16-36-17-15-35(7)34(6)13-12-25-32(3,4)29(43)23(18-22-8-10-24(11-9-22)38(40,41)42)20-33(25,5)26(34)19-28(39)37(35,27(36)21-31)45-30(36)44/h8-11,18,25-28H,12-17,19-21H2,1-7H3/b23-18+/t25-,26+,27+,28+,33-,34+,35-,36-,37+/m0/s1
InChIKeySSPVYMIKTNLKRE-AWAMTJAKSA-N
MW628.79 g/mol
LogP9.78
Rot. Bonds1

About (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

(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 (PubChem CID 155517878) has the molecular formula C38H48F4O3 and a molecular weight of 628.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155517878
Molecular FormulaC38H48F4O3
Molecular Weight628.79 g/mol
Exact Mass628.35
IUPAC Name(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
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)C/C(=C\c6ccc(C(F)(F)F)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
InChIInChI=1S/C38H48F4O3/c1-31(2)14-16-36-17-15-35(7)34(6)13-12-25-32(3,4)29(43)23(18-22-8-10-24(11-9-22)38(40,41)42)20-33(25,5)26(34)19-28(39)37(35,27(36)21-31)45-30(36)44/h8-11,18,25-28H,12-17,19-21H2,1-7H3/b23-18+/t25-,26+,27+,28+,33-,34+,35-,36-,37+/m0/s1
InChIKeySSPVYMIKTNLKRE-AWAMTJAKSA-N
XLogP9.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-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 155552979
(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
(2E,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155526178
(1S,4S,5R,13R,16S,17S)-16-hydroxy-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 triiodide
CID 161238714
(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-10-[[4-(trifluoromethyl)phenyl]methylidene]-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 166625185
(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 166625214
[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 124764831
(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,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
(2Z,5R,8R,9R,10R,13R,14R,17S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-17-[(E,2S)-2-hydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 164889072
propan-2-yl (4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyridin-4-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 166625111

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)C/C(=C\c6ccc(C(F)(F)F)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1.
What is the InChIKey of (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?
The InChIKey is SSPVYMIKTNLKRE-AWAMTJAKSA-N. The full InChI is InChI=1S/C38H48F4O3/c1-31(2)14-16-36-17-15-35(7)34(6)13-12-25-32(3,4)29(43)23(18-22-8-10-24(11-9-22)38(40,41)42)20-33(25,5)26(34)19-28(39)37(35,27(36)21-31)45-30(36)44/h8-11,18,25-28H,12-17,19-21H2,1-7H3/b23-18+/t25-,26+,27+,28+,33-,34+,35-,36-,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.79 g/mol, XLogP of 9.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155517878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).