2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

C25H32F2O2 — CID 18397083

IUPAC2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC[C@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)C(=C(F)F)CC[C@H]3[C@@H]21
InChIInChI=1S/C25H32F2O2/c1-15-13-16-14-17(29-22-5-3-4-12-28-22)6-7-18(16)19-10-11-25(2)20(23(15)19)8-9-21(25)24(26)27/h6-7,14-15,19-20,22-23H,3-5,8-13H2,1-2H3/t15-,19+,20-,22?,23+,25-/m0/s1
InChIKeyPQAIZQCESADYHX-DLQXNLBDSA-N
MW402.53 g/mol
LogP6.84
Rot. Bonds2

About 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane (PubChem CID 18397083) has the molecular formula C25H32F2O2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
PubChem CID18397083
Molecular FormulaC25H32F2O2
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC[C@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)C(=C(F)F)CC[C@H]3[C@@H]21
InChIInChI=1S/C25H32F2O2/c1-15-13-16-14-17(29-22-5-3-4-12-28-22)6-7-18(16)19-10-11-25(2)20(23(15)19)8-9-21(25)24(26)27/h6-7,14-15,19-20,22-23H,3-5,8-13H2,1-2H3/t15-,19+,20-,22?,23+,25-/m0/s1
InChIKeyPQAIZQCESADYHX-DLQXNLBDSA-N
XLogP6.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The IUPAC name of 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane (CID 18397083) is 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane.
What is the SMILES notation for 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The canonical SMILES for 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane is C[C@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)C(=C(F)F)CC[C@H]3[C@@H]21.
What is the InChIKey of 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The InChIKey is PQAIZQCESADYHX-DLQXNLBDSA-N. The full InChI is InChI=1S/C25H32F2O2/c1-15-13-16-14-17(29-22-5-3-4-12-28-22)6-7-18(16)19-10-11-25(2)20(23(15)19)8-9-21(25)24(26)27/h6-7,14-15,19-20,22-23H,3-5,8-13H2,1-2H3/t15-,19+,20-,22?,23+,25-/m0/s1.
What are the key properties of 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane has a molecular weight of 402.53 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S,8S,9S,13S,14S)-17-(difluoromethylidene)-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane is sourced from PubChem (CID 18397083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).