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

C26H34F2O3 — CID 15907982

IUPAC2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
SMILESCOc1ccc2c(c1)CC[C@]1(C=C(F)F)[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@H]21
InChIInChI=1S/C26H34F2O3/c1-25-12-11-20-19-7-6-18(29-2)15-17(19)10-13-26(20,16-23(27)28)21(25)8-9-22(25)31-24-5-3-4-14-30-24/h6-7,15-16,20-22,24H,3-5,8-14H2,1-2H3/t20-,21-,22+,24?,25+,26+/m1/s1
InChIKeyQRNIGPFRRNUAQS-FYXCSIBCSA-N
MW432.55 g/mol
LogP6.61
Rot. Bonds4

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

2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane (PubChem CID 15907982) has the molecular formula C26H34F2O3 and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
PubChem CID15907982
Molecular FormulaC26H34F2O3
Molecular Weight432.55 g/mol
Exact Mass432.25
IUPAC Name2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
SMILESCOc1ccc2c(c1)CC[C@]1(C=C(F)F)[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@H]21
InChIInChI=1S/C26H34F2O3/c1-25-12-11-20-19-7-6-18(29-2)15-17(19)10-13-26(20,16-23(27)28)21(25)8-9-22(25)31-24-5-3-4-14-30-24/h6-7,15-16,20-22,24H,3-5,8-14H2,1-2H3/t20-,21-,22+,24?,25+,26+/m1/s1
InChIKeyQRNIGPFRRNUAQS-FYXCSIBCSA-N
XLogP6.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?
The IUPAC name of 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane (CID 15907982) is 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane.
What is the SMILES notation for 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?
The canonical SMILES for 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane is COc1ccc2c(c1)CC[C@]1(C=C(F)F)[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@H]21.
What is the InChIKey of 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?
The InChIKey is QRNIGPFRRNUAQS-FYXCSIBCSA-N. The full InChI is InChI=1S/C26H34F2O3/c1-25-12-11-20-19-7-6-18(29-2)15-17(19)10-13-26(20,16-23(27)28)21(25)8-9-22(25)31-24-5-3-4-14-30-24/h6-7,15-16,20-22,24H,3-5,8-14H2,1-2H3/t20-,21-,22+,24?,25+,26+/m1/s1.
What are the key properties of 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?
2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane has a molecular weight of 432.55 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane is sourced from PubChem (CID 15907982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).