4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol

C30H36F2O2 — CID 58115433

IUPAC4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@H](CCCCO)CC2=C(F)F
InChIInChI=1S/C30H36F2O2/c1-30-15-14-25-24-13-11-23(34-19-20-7-3-2-4-8-20)17-21(24)10-12-26(25)28(30)22(9-5-6-16-33)18-27(30)29(31)32/h2-4,7-8,11,13,17,22,25-26,28,33H,5-6,9-10,12,14-16,18-19H2,1H3/t22-,25-,26-,28+,30-/m1/s1
InChIKeyHQKTVGGQRZYYNV-MGNLWGLJSA-N
MW466.61 g/mol
LogP7.66
Rot. Bonds7

About 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol

4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol (PubChem CID 58115433) has the molecular formula C30H36F2O2 and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol
PubChem CID58115433
Molecular FormulaC30H36F2O2
Molecular Weight466.61 g/mol
Exact Mass466.27
IUPAC Name4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@H](CCCCO)CC2=C(F)F
InChIInChI=1S/C30H36F2O2/c1-30-15-14-25-24-13-11-23(34-19-20-7-3-2-4-8-20)17-21(24)10-12-26(25)28(30)22(9-5-6-16-33)18-27(30)29(31)32/h2-4,7-8,11,13,17,22,25-26,28,33H,5-6,9-10,12,14-16,18-19H2,1H3/t22-,25-,26-,28+,30-/m1/s1
InChIKeyHQKTVGGQRZYYNV-MGNLWGLJSA-N
XLogP7.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol?
The IUPAC name of 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol (CID 58115433) is 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol.
What is the SMILES notation for 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol?
The canonical SMILES for 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol is C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1[C@H](CCCCO)CC2=C(F)F.
What is the InChIKey of 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol?
The InChIKey is HQKTVGGQRZYYNV-MGNLWGLJSA-N. The full InChI is InChI=1S/C30H36F2O2/c1-30-15-14-25-24-13-11-23(34-19-20-7-3-2-4-8-20)17-21(24)10-12-26(25)28(30)22(9-5-6-16-33)18-27(30)29(31)32/h2-4,7-8,11,13,17,22,25-26,28,33H,5-6,9-10,12,14-16,18-19H2,1H3/t22-,25-,26-,28+,30-/m1/s1.
What are the key properties of 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol?
4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol has a molecular weight of 466.61 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,13S,14S,15R)-17-(difluoromethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butan-1-ol is sourced from PubChem (CID 58115433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).