[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate

C30H32F3N3O3 — CID 72707605

IUPAC[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12
InChIInChI=1S/C30H32F3N3O3/c1-28-11-9-22(39-27(38)18-3-5-20(6-4-18)30(31,32)33)14-21(28)7-8-23-24(28)10-12-29(2)25(23)13-19(15-37)26(29)36-17-34-16-35-36/h3-7,15-17,22-25H,8-14H2,1-2H3/t22-,23+,24-,25-,28-,29-/m0/s1
InChIKeySDYOOZBHKYUABL-UMALJDHNSA-N
MW539.60 g/mol
LogP6.51
Rot. Bonds4

About [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate

[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate (PubChem CID 72707605) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
PubChem CID72707605
Molecular FormulaC30H32F3N3O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12
InChIInChI=1S/C30H32F3N3O3/c1-28-11-9-22(39-27(38)18-3-5-20(6-4-18)30(31,32)33)14-21(28)7-8-23-24(28)10-12-29(2)25(23)13-19(15-37)26(29)36-17-34-16-35-36/h3-7,15-17,22-25H,8-14H2,1-2H3/t22-,23+,24-,25-,28-,29-/m0/s1
InChIKeySDYOOZBHKYUABL-UMALJDHNSA-N
XLogP6.51
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-formylphenyl)prop-2-enoate
CID 91827672
[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-pyrazol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate
CID 72707470
(16-formyl-17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 18431081
[(3S,10R,13S)-17-(benzotriazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59842319
[(3S,10R,13S)-16-formyl-17-(4-methoxyimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172549369
[(3S,8R,9S,10R,13S,14S)-17-(4-fluorophenyl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71817063
[(3S,10R,13S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22869935
[(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 91345915
[(8R,9R,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 173104901
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 59576727
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate (CID 72707605) is [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate is C[C@]12CC[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=C(C=O)C[C@@H]12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is SDYOOZBHKYUABL-UMALJDHNSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-28-11-9-22(39-27(38)18-3-5-20(6-4-18)30(31,32)33)14-21(28)7-8-23-24(28)10-12-29(2)25(23)13-19(15-37)26(29)36-17-34-16-35-36/h3-7,15-17,22-25H,8-14H2,1-2H3/t22-,23+,24-,25-,28-,29-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate?
[(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 539.60 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-16-formyl-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 72707605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).