[(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

C24H32O4 — CID 11875981

IUPAC[(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
SMILESCC(=O)O[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]43CCC(=O)O3)[C@@]2(C)CC1
InChIInChI=1S/C24H32O4/c1-15(25)27-17-6-10-22(2)16(14-17)4-5-18-19(22)7-11-23(3)20(18)8-12-24(23)13-9-21(26)28-24/h4-5,14,17-20H,6-13H2,1-3H3/t17-,18+,19-,20-,22-,23-,24+/m0/s1
InChIKeyGVIBMJZVMHMBKI-FSSNKTKLSA-N
MW384.52 g/mol
LogP4.73
Rot. Bonds1

About [(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

[(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 (PubChem CID 11875981) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11875981
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]43CCC(=O)O3)[C@@]2(C)CC1
InChIInChI=1S/C24H32O4/c1-15(25)27-17-6-10-22(2)16(14-17)4-5-18-19(22)7-11-23(3)20(18)8-12-24(23)13-9-21(26)28-24/h4-5,14,17-20H,6-13H2,1-3H3/t17-,18+,19-,20-,22-,23-,24+/m0/s1
InChIKeyGVIBMJZVMHMBKI-FSSNKTKLSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[(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
(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 540973
(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
(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
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
10,13-dimethylspiro[9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 13424703
(3S,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7078183
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 177422500
(8S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 91373883

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]43CCC(=O)O3)[C@@]2(C)CC1.
What is the InChIKey of [(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?
The InChIKey is GVIBMJZVMHMBKI-FSSNKTKLSA-N. The full InChI is InChI=1S/C24H32O4/c1-15(25)27-17-6-10-22(2)16(14-17)4-5-18-19(22)7-11-23(3)20(18)8-12-24(23)13-9-21(26)28-24/h4-5,14,17-20H,6-13H2,1-3H3/t17-,18+,19-,20-,22-,23-,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 384.52 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11875981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).