(5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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

C29H39NO4 — CID 56678579

IUPAC(5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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
SMILESCOc1ccc(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/C29H39NO4/c1-27-14-15-29(18-30(26(32)34-29)17-19-4-7-21(33-3)8-5-19)16-20(27)6-9-22-23-10-11-25(31)28(23,2)13-12-24(22)27/h4-5,7-8,20,22-24H,6,9-18H2,1-3H3/t20-,22-,23-,24-,27-,28-,29+/m0/s1
InChIKeyKOZJPHCEOJYPGE-UXCCUYPLSA-N
MW465.63 g/mol
LogP6.00
Rot. Bonds3

About (5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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 56678579) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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 CID56678579
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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
SMILESCOc1ccc(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/C29H39NO4/c1-27-14-15-29(18-30(26(32)34-29)17-19-4-7-21(33-3)8-5-19)16-20(27)6-9-22-23-10-11-25(31)28(23,2)13-12-24(22)27/h4-5,7-8,20,22-24H,6,9-18H2,1-3H3/t20-,22-,23-,24-,27-,28-,29+/m0/s1
InChIKeyKOZJPHCEOJYPGE-UXCCUYPLSA-N
XLogP6.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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 56678579) is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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 COc1ccc(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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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 KOZJPHCEOJYPGE-UXCCUYPLSA-N. The full InChI is InChI=1S/C29H39NO4/c1-27-14-15-29(18-30(26(32)34-29)17-19-4-7-21(33-3)8-5-19)16-20(27)6-9-22-23-10-11-25(31)28(23,2)13-12-24(22)27/h4-5,7-8,20,22-24H,6,9-18H2,1-3H3/t20-,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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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 465.63 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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)-3-[(4-methoxyphenyl)methyl]-10',13'-dimethylspiro[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 56678579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).