10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C27H33F3N2O — CID 4508543

IUPAC10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(=NN=Cc3ccccc3C(F)(F)F)CCC12
InChIInChI=1S/C27H33F3N2O/c1-25-13-11-19(33)15-18(25)7-8-20-22-9-10-24(26(22,2)14-12-23(20)25)32-31-16-17-5-3-4-6-21(17)27(28,29)30/h3-7,16,19-20,22-23,33H,8-15H2,1-2H3
InChIKeyLNPBGIMDMAMUHR-UHFFFAOYSA-N
MW458.57 g/mol
LogP6.80
Rot. Bonds2

About 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 4508543) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID4508543
Molecular FormulaC27H33F3N2O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(=NN=Cc3ccccc3C(F)(F)F)CCC12
InChIInChI=1S/C27H33F3N2O/c1-25-13-11-19(33)15-18(25)7-8-20-22-9-10-24(26(22,2)14-12-23(20)25)32-31-16-17-5-3-4-6-21(17)27(28,29)30/h3-7,16,19-20,22-23,33H,8-15H2,1-2H3
InChIKeyLNPBGIMDMAMUHR-UHFFFAOYSA-N
XLogP6.80
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

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CID 7238031
CID 7238031
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CID 9626037
CID 9626037
CID 9674760
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CID 11876246
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CID 11891828
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CID 11891829
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CID 11891830
CID 11891830

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 4508543) is 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1=CCC1C2CCC2(C)C(=NN=Cc3ccccc3C(F)(F)F)CCC12.
What is the InChIKey of 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is LNPBGIMDMAMUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O/c1-25-13-11-19(33)15-18(25)7-8-20-22-9-10-24(26(22,2)14-12-23(20)25)32-31-16-17-5-3-4-6-21(17)27(28,29)30/h3-7,16,19-20,22-23,33H,8-15H2,1-2H3.
What are the key properties of 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 458.57 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 4508543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).