(8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C33H34F2N2O3 — CID 129440184

IUPAC(8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1ccc(C=NN=C2CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cc1COc1ccc(F)cc1F
InChIInChI=1S/C33H34F2N2O3/c1-33-14-13-26-25-8-6-24(38)16-21(25)4-7-27(26)28(33)9-12-32(33)37-36-18-20-3-10-30(39-2)22(15-20)19-40-31-11-5-23(34)17-29(31)35/h3,5-6,8,10-11,15-18,26-28,38H,4,7,9,12-14,19H2,1-2H3/t26-,27+,28+,33+/m0/s1
InChIKeyRBVUIWVCLSYSBF-AMBSETBHSA-N
MW544.64 g/mol
LogP7.59
Rot. Bonds6

About (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 129440184) has the molecular formula C33H34F2N2O3 and a molecular weight of 544.64 g/mol. Its IUPAC name is (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID129440184
Molecular FormulaC33H34F2N2O3
Molecular Weight544.64 g/mol
Exact Mass544.25
IUPAC Name(8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1ccc(C=NN=C2CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cc1COc1ccc(F)cc1F
InChIInChI=1S/C33H34F2N2O3/c1-33-14-13-26-25-8-6-24(38)16-21(25)4-7-27(26)28(33)9-12-32(33)37-36-18-20-3-10-30(39-2)22(15-20)19-40-31-11-5-23(34)17-29(31)35/h3,5-6,8,10-11,15-18,26-28,38H,4,7,9,12-14,19H2,1-2H3/t26-,27+,28+,33+/m0/s1
InChIKeyRBVUIWVCLSYSBF-AMBSETBHSA-N
XLogP7.59
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 129440184) is (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is COc1ccc(C=NN=C2CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cc1COc1ccc(F)cc1F.
What is the InChIKey of (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is RBVUIWVCLSYSBF-AMBSETBHSA-N. The full InChI is InChI=1S/C33H34F2N2O3/c1-33-14-13-26-25-8-6-24(38)16-21(25)4-7-27(26)28(33)9-12-32(33)37-36-18-20-3-10-30(39-2)22(15-20)19-40-31-11-5-23(34)17-29(31)35/h3,5-6,8,10-11,15-18,26-28,38H,4,7,9,12-14,19H2,1-2H3/t26-,27+,28+,33+/m0/s1.
What are the key properties of (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
(8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 544.64 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 129440184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).