(1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

C39H54F2O4 — CID 154808521

IUPAC(1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
SMILESCOc1cc(/C=C2\C[C@@]3(C)C(CC[C@]4(C)C3CCC3C5[C@@H]6OC[C@@]5(CCC6(C)C)CC[C@]34C)C(C)(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C39H54F2O4/c1-34(2)15-17-39-18-16-37(6)25(30(39)32(34)44-22-39)10-12-29-36(5)21-24(31(42)35(3,4)28(36)13-14-38(29,37)7)19-23-9-11-26(45-33(40)41)27(20-23)43-8/h9,11,19-20,25,28-30,32-33H,10,12-18,21-22H2,1-8H3/b24-19+/t25?,28?,29?,30?,32-,36-,37+,38+,39+/m0/s1
InChIKeyCVFOVLXJRYURMA-QBXGXVBNSA-N
MW624.85 g/mol
LogP9.75
Rot. Bonds4

About (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one

(1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one (PubChem CID 154808521) has the molecular formula C39H54F2O4 and a molecular weight of 624.85 g/mol. Its IUPAC name is (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one.

Molecular Properties

Compound Name(1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
PubChem CID154808521
Molecular FormulaC39H54F2O4
Molecular Weight624.85 g/mol
Exact Mass624.40
IUPAC Name(1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
SMILESCOc1cc(/C=C2\C[C@@]3(C)C(CC[C@]4(C)C3CCC3C5[C@@H]6OC[C@@]5(CCC6(C)C)CC[C@]34C)C(C)(C)C2=O)ccc1OC(F)F
InChIInChI=1S/C39H54F2O4/c1-34(2)15-17-39-18-16-37(6)25(30(39)32(34)44-22-39)10-12-29-36(5)21-24(31(42)35(3,4)28(36)13-14-38(29,37)7)19-23-9-11-26(45-33(40)41)27(20-23)43-8/h9,11,19-20,25,28-30,32-33H,10,12-18,21-22H2,1-8H3/b24-19+/t25?,28?,29?,30?,32-,36-,37+,38+,39+/m0/s1
InChIKeyCVFOVLXJRYURMA-QBXGXVBNSA-N
XLogP9.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?
The IUPAC name of (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one (CID 154808521) is (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one.
What is the SMILES notation for (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?
The canonical SMILES for (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one is COc1cc(/C=C2\C[C@@]3(C)C(CC[C@]4(C)C3CCC3C5[C@@H]6OC[C@@]5(CCC6(C)C)CC[C@]34C)C(C)(C)C2=O)ccc1OC(F)F.
What is the InChIKey of (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?
The InChIKey is CVFOVLXJRYURMA-QBXGXVBNSA-N. The full InChI is InChI=1S/C39H54F2O4/c1-34(2)15-17-39-18-16-37(6)25(30(39)32(34)44-22-39)10-12-29-36(5)21-24(31(42)35(3,4)28(36)13-14-38(29,37)7)19-23-9-11-26(45-33(40)41)27(20-23)43-8/h9,11,19-20,25,28-30,32-33H,10,12-18,21-22H2,1-8H3/b24-19+/t25?,28?,29?,30?,32-,36-,37+,38+,39+/m0/s1.
What are the key properties of (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one?
(1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one has a molecular weight of 624.85 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,11E,13R,19S)-11-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one is sourced from PubChem (CID 154808521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).