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

C31H41NO5 — CID 90085993

IUPACmethyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O
InChIInChI=1S/C31H41NO5/c1-29-15-16-31(18-21(29)9-10-22-23-11-12-26(33)30(23,2)14-13-24(22)29)19-32(28(35)37-31)25(27(34)36-3)17-20-7-5-4-6-8-20/h4-8,21-25H,9-19H2,1-3H3/t21-,22-,23-,24-,25-,29-,30-,31+/m0/s1
InChIKeyHEHFUHPBYAMEAS-SKUNGOIASA-N
MW507.67 g/mol
LogP5.57
Rot. Bonds4

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

methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate (PubChem CID 90085993) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate
PubChem CID90085993
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Namemethyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O
InChIInChI=1S/C31H41NO5/c1-29-15-16-31(18-21(29)9-10-22-23-11-12-26(33)30(23,2)14-13-24(22)29)19-32(28(35)37-31)25(27(34)36-3)17-20-7-5-4-6-8-20/h4-8,21-25H,9-19H2,1-3H3/t21-,22-,23-,24-,25-,29-,30-,31+/m0/s1
InChIKeyHEHFUHPBYAMEAS-SKUNGOIASA-N
XLogP5.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate (CID 90085993) is methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O.
What is the InChIKey of methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate?
The InChIKey is HEHFUHPBYAMEAS-SKUNGOIASA-N. The full InChI is InChI=1S/C31H41NO5/c1-29-15-16-31(18-21(29)9-10-22-23-11-12-26(33)30(23,2)14-13-24(22)29)19-32(28(35)37-31)25(27(34)36-3)17-20-7-5-4-6-8-20/h4-8,21-25H,9-19H2,1-3H3/t21-,22-,23-,24-,25-,29-,30-,31+/m0/s1.
What are the key properties of methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate?
methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate has a molecular weight of 507.67 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 90085993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).