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

C24H36O3 — CID 134932850

IUPAC1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C24H36O3/c1-16(25)22(3)9-8-20-18-6-5-17-15-24(26-13-14-27-24)12-11-21(17,2)19(18)7-10-23(20,22)4/h5,18-20H,6-15H2,1-4H3/t18-,19+,20+,21+,22-,23+/m1/s1
InChIKeyBELOXSVUYOREQG-AERYXGCMSA-N
MW372.55 g/mol
LogP5.29
Rot. Bonds1

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

1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (PubChem CID 134932850) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.

Molecular Properties

Compound Name1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
PubChem CID134932850
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5
InChIInChI=1S/C24H36O3/c1-16(25)22(3)9-8-20-18-6-5-17-15-24(26-13-14-27-24)12-11-21(17,2)19(18)7-10-23(20,22)4/h5,18-20H,6-15H2,1-4H3/t18-,19+,20+,21+,22-,23+/m1/s1
InChIKeyBELOXSVUYOREQG-AERYXGCMSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The IUPAC name of 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (CID 134932850) is 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.
What is the SMILES notation for 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The canonical SMILES for 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5.
What is the InChIKey of 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The InChIKey is BELOXSVUYOREQG-AERYXGCMSA-N. The full InChI is InChI=1S/C24H36O3/c1-16(25)22(3)9-8-20-18-6-5-17-15-24(26-13-14-27-24)12-11-21(17,2)19(18)7-10-23(20,22)4/h5,18-20H,6-15H2,1-4H3/t18-,19+,20+,21+,22-,23+/m1/s1.
What are the key properties of 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone has a molecular weight of 372.55 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is sourced from PubChem (CID 134932850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).