(11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

C33H33F2NO2 — CID 46938015

IUPAC(11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC21OCCC1=C(F)F
InChIInChI=1S/C33H33F2NO2/c1-32-18-27(21-6-4-20(5-7-21)23-3-2-15-36-19-23)30-25-11-9-24(37)17-22(25)8-10-26(30)28(32)12-14-33(32)29(31(34)35)13-16-38-33/h2-7,15,17,19,26-28H,8-14,16,18H2,1H3/t26?,27-,28?,32+,33?/m1/s1
InChIKeyDPQWUSDDALKSIH-GCSCOUDUSA-N
MW513.63 g/mol
LogP7.96
Rot. Bonds2

About (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 46938015) has the molecular formula C33H33F2NO2 and a molecular weight of 513.63 g/mol. Its IUPAC name is (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.

Molecular Properties

Compound Name(11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID46938015
Molecular FormulaC33H33F2NO2
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name(11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC21OCCC1=C(F)F
InChIInChI=1S/C33H33F2NO2/c1-32-18-27(21-6-4-20(5-7-21)23-3-2-15-36-19-23)30-25-11-9-24(37)17-22(25)8-10-26(30)28(32)12-14-33(32)29(31(34)35)13-16-38-33/h2-7,15,17,19,26-28H,8-14,16,18H2,1H3/t26?,27-,28?,32+,33?/m1/s1
InChIKeyDPQWUSDDALKSIH-GCSCOUDUSA-N
XLogP7.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The IUPAC name of (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 46938015) is (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.
What is the SMILES notation for (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The canonical SMILES for (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC21OCCC1=C(F)F.
What is the InChIKey of (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The InChIKey is DPQWUSDDALKSIH-GCSCOUDUSA-N. The full InChI is InChI=1S/C33H33F2NO2/c1-32-18-27(21-6-4-20(5-7-21)23-3-2-15-36-19-23)30-25-11-9-24(37)17-22(25)8-10-26(30)28(32)12-14-33(32)29(31(34)35)13-16-38-33/h2-7,15,17,19,26-28H,8-14,16,18H2,1H3/t26?,27-,28?,32+,33?/m1/s1.
What are the key properties of (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one has a molecular weight of 513.63 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S)-3'-(difluoromethylidene)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is sourced from PubChem (CID 46938015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).