[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate

C26H34O6 — CID 135013280

IUPAC[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C2C=CC3=C[C@@H](OC(C)=O)CC[C@]3(C)C12
InChIInChI=1S/C26H34O6/c1-15(27)30-18-7-10-24(3)17(13-18)5-6-19-20-8-11-26(12-9-22(29)32-26)25(20,4)14-21(23(19)24)31-16(2)28/h5-6,13,18-21,23H,7-12,14H2,1-4H3/t18-,19?,20?,21?,23?,24-,25-,26+/m0/s1
InChIKeyWXYSMGZTFXCCLE-KHLNHMSESA-N
MW442.55 g/mol
LogP4.27
Rot. Bonds2

About [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate

[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate (PubChem CID 135013280) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate.

Molecular Properties

Compound Name[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
PubChem CID135013280
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C2C=CC3=C[C@@H](OC(C)=O)CC[C@]3(C)C12
InChIInChI=1S/C26H34O6/c1-15(27)30-18-7-10-24(3)17(13-18)5-6-19-20-8-11-26(12-9-22(29)32-26)25(20,4)14-21(23(19)24)31-16(2)28/h5-6,13,18-21,23H,7-12,14H2,1-4H3/t18-,19?,20?,21?,23?,24-,25-,26+/m0/s1
InChIKeyWXYSMGZTFXCCLE-KHLNHMSESA-N
XLogP4.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 11875981
(10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl) acetate
CID 3780168
(3S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11873417
(3R,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 99565966
(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 540973
methyl (3S,7S,11R,17R)-11-acetyloxy-3-hydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 142894735
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11954087
methyl (7R,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 59086330
methyl (7S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 134990996
10,13-dimethylspiro[9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 13424703
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 2825536

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate?
The IUPAC name of [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate (CID 135013280) is [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate.
What is the SMILES notation for [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate?
The canonical SMILES for [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate is CC(=O)OC1C[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C2C=CC3=C[C@@H](OC(C)=O)CC[C@]3(C)C12.
What is the InChIKey of [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate?
The InChIKey is WXYSMGZTFXCCLE-KHLNHMSESA-N. The full InChI is InChI=1S/C26H34O6/c1-15(27)30-18-7-10-24(3)17(13-18)5-6-19-20-8-11-26(12-9-22(29)32-26)25(20,4)14-21(23(19)24)31-16(2)28/h5-6,13,18-21,23H,7-12,14H2,1-4H3/t18-,19?,20?,21?,23?,24-,25-,26+/m0/s1.
What are the key properties of [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate?
[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate has a molecular weight of 442.55 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate is sourced from PubChem (CID 135013280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).