(3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one

C30H39NO5 — CID 6725017

About (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one

(3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one (PubChem CID 6725017) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one.

Molecular Properties

• Compound Name: (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one
• PubChem CID: 6725017
• Molecular Formula: C30H39NO5
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.28
• IUPAC Name: (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one
• SMILES: COc1ccc(CN2C[C@@]3(CC[C@H]4C5=CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)OC2=O)c(OC)c1
• InChI: InChI=1S/C30H39NO5/c1-28-12-9-21(32)15-20(28)6-8-23-24(28)10-13-29(2)25(23)11-14-30(29)18-31(27(33)36-30)17-19-5-7-22(34-3)16-26(19)35-4/h5-8,16,21,24-25,32H,9-15,17-18H2,1-4H3/t21-,24-,25-,28-,29-,30+/m0/s1
• InChIKey: HWLXVFCBTOQUAF-XXVPTHQXSA-N
• XLogP: 5.64
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one?

The IUPAC name of (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one (CID 6725017) is (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one.

What is the SMILES notation for (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one?

The canonical SMILES for (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one is COc1ccc(CN2C[C@@]3(CC[C@H]4C5=CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)OC2=O)c(OC)c1.

What is the InChIKey of (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one?

The InChIKey is HWLXVFCBTOQUAF-XXVPTHQXSA-N. The full InChI is InChI=1S/C30H39NO5/c1-28-12-9-21(32)15-20(28)6-8-23-24(28)10-13-29(2)25(23)11-14-30(29)18-31(27(33)36-30)17-19-5-7-22(34-3)16-26(19)35-4/h5-8,16,21,24-25,32H,9-15,17-18H2,1-4H3/t21-,24-,25-,28-,29-,30+/m0/s1.

What are the key properties of (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one?

(3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one has a molecular weight of 493.64 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,10R,13S,14S,17S)-3'-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,13-dimethylspiro[1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-2'-one is sourced from PubChem (CID 6725017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).