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

C28H34O5 — CID 54771449

IUPAC[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate
SMILESC[C@]12CCC3(CC1=C[C@H](OC(=O)c1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3
InChIInChI=1S/C28H34O5/c1-26-12-13-28(31-14-15-32-28)17-19(26)16-22(33-25(30)18-6-4-3-5-7-18)24-20-8-9-23(29)27(20,2)11-10-21(24)26/h3-7,16,20-22,24H,8-15,17H2,1-2H3/t20-,21-,22-,24-,26-,27-/m0/s1
InChIKeyWHAOUVSITYPDCD-CFKBEFRYSA-N
MW450.58 g/mol
LogP5.10
Rot. Bonds2

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

[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate (PubChem CID 54771449) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate.

Molecular Properties

Compound Name[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate
PubChem CID54771449
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate
SMILESC[C@]12CCC3(CC1=C[C@H](OC(=O)c1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3
InChIInChI=1S/C28H34O5/c1-26-12-13-28(31-14-15-32-28)17-19(26)16-22(33-25(30)18-6-4-3-5-7-18)24-20-8-9-23(29)27(20,2)11-10-21(24)26/h3-7,16,20-22,24H,8-15,17H2,1-2H3/t20-,21-,22-,24-,26-,27-/m0/s1
InChIKeyWHAOUVSITYPDCD-CFKBEFRYSA-N
XLogP5.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 10182410
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
[(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate
CID 10180173
[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate
CID 45092556
[(3S,7R,10R,13S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] methyl carbonate
CID 134866475
[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10202727
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54003331
[(3R,7S,8S,9S,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 125031914

Frequently Asked Questions

What is the IUPAC name of [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate?
The IUPAC name of [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate (CID 54771449) is [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate.
What is the SMILES notation for [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate?
The canonical SMILES for [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate is C[C@]12CCC3(CC1=C[C@H](OC(=O)c1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3.
What is the InChIKey of [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate?
The InChIKey is WHAOUVSITYPDCD-CFKBEFRYSA-N. The full InChI is InChI=1S/C28H34O5/c1-26-12-13-28(31-14-15-32-28)17-19(26)16-22(33-25(30)18-6-4-3-5-7-18)24-20-8-9-23(29)27(20,2)11-10-21(24)26/h3-7,16,20-22,24H,8-15,17H2,1-2H3/t20-,21-,22-,24-,26-,27-/m0/s1.
What are the key properties of [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate?
[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate has a molecular weight of 450.58 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate is sourced from PubChem (CID 54771449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).