[(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

C30H33FN2O3 — CID 72707470

IUPAC[(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
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(F)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cccn3)=C(C=O)C[C@@H]12
InChIInChI=1S/C30H33FN2O3/c1-29-12-10-23(36-28(35)19-4-7-22(31)8-5-19)17-21(29)6-9-24-25(29)11-13-30(2)26(24)16-20(18-34)27(30)33-15-3-14-32-33/h3-8,14-15,18,23-26H,9-13,16-17H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1
InChIKeyASNSVMQMWUEOST-HURDLCFYSA-N
MW488.60 g/mol
LogP6.23
Rot. Bonds4

About [(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

[(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 (PubChem CID 72707470) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID72707470
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name[(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
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(F)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cccn3)=C(C=O)C[C@@H]12
InChIInChI=1S/C30H33FN2O3/c1-29-12-10-23(36-28(35)19-4-7-22(31)8-5-19)17-21(29)6-9-24-25(29)11-13-30(2)26(24)16-20(18-34)27(30)33-15-3-14-32-33/h3-8,14-15,18,23-26H,9-13,16-17H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1
InChIKeyASNSVMQMWUEOST-HURDLCFYSA-N
XLogP6.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyrazol-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@H](OC(=O)c3ccc(F)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cccn3)=C(C=O)C[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is ASNSVMQMWUEOST-HURDLCFYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-29-12-10-23(36-28(35)19-4-7-22(31)8-5-19)17-21(29)6-9-24-25(29)11-13-30(2)26(24)16-20(18-34)27(30)33-15-3-14-32-33/h3-8,14-15,18,23-26H,9-13,16-17H2,1-2H3/t23-,24+,25-,26-,29-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 488.60 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 72707470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).