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

C27H33F3N2O — CID 124769197

IUPAC(3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccccc3C(F)(F)F)CC[C@H]12
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/b31-16-,32-24-/t19-,20+,22+,23+,25-,26-/m0/s1
InChIKeyLNPBGIMDMAMUHR-KUIITCLTSA-N
MW458.57 g/mol
LogP6.80
Rot. Bonds2

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

(3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 124769197) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID124769197
Molecular FormulaC27H33F3N2O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name(3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccccc3C(F)(F)F)CC[C@H]12
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/b31-16-,32-24-/t19-,20+,22+,23+,25-,26-/m0/s1
InChIKeyLNPBGIMDMAMUHR-KUIITCLTSA-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 (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[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

(3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 177412988
(Z,5R,8S,9R,10S,13S,14R)-10,13-dimethyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
CID 51851948
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 11876007
(17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 13085471
(3S,8R,10R,13S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139332931
(3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 125027443
(3S,10R,13S,17E)-10,13-dimethyl-17-(methylhydrazinylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71289828
(3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 125113330
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190079

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[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 (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 124769197) is (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[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 (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[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 (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccccc3C(F)(F)F)CC[C@H]12.
What is the InChIKey of (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[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-KUIITCLTSA-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/b31-16-,32-24-/t19-,20+,22+,23+,25-,26-/m0/s1.
What are the key properties of (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[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 (3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[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 124769197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).