(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione

C29H39NO3 — CID 56671870

IUPAC(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
SMILESCc1ccc(CN2C[C@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)OC2=O)cc1
InChIInChI=1S/C29H39NO3/c1-19-4-6-20(7-5-19)17-30-18-29(33-26(30)32)15-14-27(2)21(16-29)8-9-22-23-10-11-25(31)28(23,3)13-12-24(22)27/h4-7,21-24H,8-18H2,1-3H3/t21-,22-,23-,24-,27-,28-,29+/m0/s1
InChIKeyJUUMHSGDLNUDMF-BMFXWLQISA-N
MW449.64 g/mol
LogP6.30
Rot. Bonds2

About (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione

(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione (PubChem CID 56671870) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione.

Molecular Properties

Compound Name(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
PubChem CID56671870
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
SMILESCc1ccc(CN2C[C@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)OC2=O)cc1
InChIInChI=1S/C29H39NO3/c1-19-4-6-20(7-5-19)17-30-18-29(33-26(30)32)15-14-27(2)21(16-29)8-9-22-23-10-11-25(31)28(23,3)13-12-24(22)27/h4-7,21-24H,8-18H2,1-3H3/t21-,22-,23-,24-,27-,28-,29+/m0/s1
InChIKeyJUUMHSGDLNUDMF-BMFXWLQISA-N
XLogP6.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione?
The IUPAC name of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione (CID 56671870) is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione.
What is the SMILES notation for (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione?
The canonical SMILES for (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione is Cc1ccc(CN2C[C@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)OC2=O)cc1.
What is the InChIKey of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione?
The InChIKey is JUUMHSGDLNUDMF-BMFXWLQISA-N. The full InChI is InChI=1S/C29H39NO3/c1-19-4-6-20(7-5-19)17-30-18-29(33-26(30)32)15-14-27(2)21(16-29)8-9-22-23-10-11-25(31)28(23,3)13-12-24(22)27/h4-7,21-24H,8-18H2,1-3H3/t21-,22-,23-,24-,27-,28-,29+/m0/s1.
What are the key properties of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione?
(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione has a molecular weight of 449.64 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[(4-methylphenyl)methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione is sourced from PubChem (CID 56671870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).