(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C31H35NO3 — CID 67788322

IUPAC(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC2=O
InChIInChI=1S/C31H35NO3/c1-30-18-26(21-6-4-20(5-7-21)23-3-2-14-32-19-23)29-24-12-13-31(34-15-16-35-31)17-22(24)8-9-25(29)27(30)10-11-28(30)33/h2-8,14,19,24-27,29H,9-13,15-18H2,1H3/t24-,25-,26+,27-,29+,30-/m0/s1
InChIKeySTYQSNVAIWZRGE-IYYPACJMSA-N
MW469.63 g/mol
LogP6.33
Rot. Bonds2

About (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 67788322) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID67788322
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC2=O
InChIInChI=1S/C31H35NO3/c1-30-18-26(21-6-4-20(5-7-21)23-3-2-14-32-19-23)29-24-12-13-31(34-15-16-35-31)17-22(24)8-9-25(29)27(30)10-11-28(30)33/h2-8,14,19,24-27,29H,9-13,15-18H2,1H3/t24-,25-,26+,27-,29+,30-/m0/s1
InChIKeySTYQSNVAIWZRGE-IYYPACJMSA-N
XLogP6.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 67788322) is (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is STYQSNVAIWZRGE-IYYPACJMSA-N. The full InChI is InChI=1S/C31H35NO3/c1-30-18-26(21-6-4-20(5-7-21)23-3-2-14-32-19-23)29-24-12-13-31(34-15-16-35-31)17-22(24)8-9-25(29)27(30)10-11-28(30)33/h2-8,14,19,24-27,29H,9-13,15-18H2,1H3/t24-,25-,26+,27-,29+,30-/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 469.63 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-pyridin-3-ylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 67788322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).