2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile

C22H29NO3 — CID 54053090

IUPAC2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43CC#N)OCCO5)[C@@H]1CCC2=O
InChIInChI=1S/C22H29NO3/c1-20-7-6-18-16(17(20)4-5-19(20)24)3-2-15-14-22(25-12-13-26-22)9-8-21(15,18)10-11-23/h2,16-18H,3-10,12-14H2,1H3/t16-,17-,18-,20-,21+/m0/s1
InChIKeyLUICLGLHGWVFLD-OAGDOXAWSA-N
MW355.48 g/mol
LogP4.16
Rot. Bonds1

About 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile

2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile (PubChem CID 54053090) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile
PubChem CID54053090
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43CC#N)OCCO5)[C@@H]1CCC2=O
InChIInChI=1S/C22H29NO3/c1-20-7-6-18-16(17(20)4-5-19(20)24)3-2-15-14-22(25-12-13-26-22)9-8-21(15,18)10-11-23/h2,16-18H,3-10,12-14H2,1H3/t16-,17-,18-,20-,21+/m0/s1
InChIKeyLUICLGLHGWVFLD-OAGDOXAWSA-N
XLogP4.16
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile?
The IUPAC name of 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile (CID 54053090) is 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile.
What is the SMILES notation for 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile?
The canonical SMILES for 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile is C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43CC#N)OCCO5)[C@@H]1CCC2=O.
What is the InChIKey of 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile?
The InChIKey is LUICLGLHGWVFLD-OAGDOXAWSA-N. The full InChI is InChI=1S/C22H29NO3/c1-20-7-6-18-16(17(20)4-5-19(20)24)3-2-15-14-22(25-12-13-26-22)9-8-21(15,18)10-11-23/h2,16-18H,3-10,12-14H2,1H3/t16-,17-,18-,20-,21+/m0/s1.
What are the key properties of 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile?
2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile has a molecular weight of 355.48 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8'R,9'S,10'S,13'S,14'S)-13'-methyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-10'-yl]acetonitrile is sourced from PubChem (CID 54053090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).