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

C23H34O5 — CID 11868886

IUPAC[(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)CC1(OCCO1)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H34O5/c1-14(24)28-16-6-8-21(2)15(12-16)13-23(26-10-11-27-23)20-17-4-5-19(25)22(17,3)9-7-18(20)21/h15-18,20H,4-13H2,1-3H3/t15-,16+,17+,18-,20+,21+,22+/m1/s1
InChIKeyHVWSAXRIUJFDOY-ZELOLHMESA-N
MW390.52 g/mol
LogP3.88
Rot. Bonds1

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

[(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate (PubChem CID 11868886) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate.

Molecular Properties

Compound Name[(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
PubChem CID11868886
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)CC1(OCCO1)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H34O5/c1-14(24)28-16-6-8-21(2)15(12-16)13-23(26-10-11-27-23)20-17-4-5-19(25)22(17,3)9-7-18(20)21/h15-18,20H,4-13H2,1-3H3/t15-,16+,17+,18-,20+,21+,22+/m1/s1
InChIKeyHVWSAXRIUJFDOY-ZELOLHMESA-N
XLogP3.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3'S,5'R,10'S,13'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 2754161
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
(5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3,17-dione
CID 11868825
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
[(3R,5S,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] acetate;ethane-1,2-diol
CID 174554424
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-17-oxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134179533
[(3S,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22211668
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91585342
[(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] 2,2,2-trifluoroacetate
CID 22213454
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281
[4-[7a-methyl-1-oxo-4-(2-oxoethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-hydroxy-4-methylcyclohexyl] acetate
CID 123813394
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927

Frequently Asked Questions

What is the IUPAC name of [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate?
The IUPAC name of [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate (CID 11868886) is [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate.
What is the SMILES notation for [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate?
The canonical SMILES for [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)CC1(OCCO1)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate?
The InChIKey is HVWSAXRIUJFDOY-ZELOLHMESA-N. The full InChI is InChI=1S/C23H34O5/c1-14(24)28-16-6-8-21(2)15(12-16)13-23(26-10-11-27-23)20-17-4-5-19(25)22(17,3)9-7-18(20)21/h15-18,20H,4-13H2,1-3H3/t15-,16+,17+,18-,20+,21+,22+/m1/s1.
What are the key properties of [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate?
[(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate has a molecular weight of 390.52 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,5'R,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,7'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate is sourced from PubChem (CID 11868886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).