(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

C37H48BrFO3 — CID 155533539

IUPAC(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
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(Br)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
InChIInChI=1S/C37H48BrFO3/c1-31(2)14-16-36-17-15-35(7)34(6)13-12-25-32(3,4)29(40)23(18-22-8-10-24(38)11-9-22)20-33(25,5)26(34)19-28(39)37(35,27(36)21-31)42-30(36)41/h8-11,18,25-28H,12-17,19-21H2,1-7H3/b23-18+/t25-,26+,27+,28+,33-,34+,35-,36-,37+/m0/s1
InChIKeyCYDKWHNNAIDXAC-AWAMTJAKSA-N
MW639.69 g/mol
LogP9.52
Rot. Bonds1

About (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

(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 (PubChem CID 155533539) has the molecular formula C37H48BrFO3 and a molecular weight of 639.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155533539
Molecular FormulaC37H48BrFO3
Molecular Weight639.69 g/mol
Exact Mass638.28
IUPAC Name(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
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(Br)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
InChIInChI=1S/C37H48BrFO3/c1-31(2)14-16-36-17-15-35(7)34(6)13-12-25-32(3,4)29(40)23(18-22-8-10-24(38)11-9-22)20-33(25,5)26(34)19-28(39)37(35,27(36)21-31)42-30(36)41/h8-11,18,25-28H,12-17,19-21H2,1-7H3/b23-18+/t25-,26+,27+,28+,33-,34+,35-,36-,37+/m0/s1
InChIKeyCYDKWHNNAIDXAC-AWAMTJAKSA-N
XLogP9.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 59.52
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(Br)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)-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?
The InChIKey is CYDKWHNNAIDXAC-AWAMTJAKSA-N. The full InChI is InChI=1S/C37H48BrFO3/c1-31(2)14-16-36-17-15-35(7)34(6)13-12-25-32(3,4)29(40)23(18-22-8-10-24(38)11-9-22)20-33(25,5)26(34)19-28(39)37(35,27(36)21-31)42-30(36)41/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)-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?
(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 has a molecular weight of 639.69 g/mol, XLogP of 9.52, 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)-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 is sourced from PubChem (CID 155533539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).