(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

C22H26O4 — CID 91373883

IUPAC(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
SMILESC[C@]12CCC(=O)C=C1C=C[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C22H26O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-16,19H,5-10,12H2,1-2H3/t15-,16-,19?,20-,21-,22+/m0/s1
InChIKeyFMZGVTXDEUOLOJ-DUDKWJDBSA-N
MW354.45 g/mol
LogP3.55
Rot. Bonds

About (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

(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 (PubChem CID 91373883) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91373883
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(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
SMILESC[C@]12CCC(=O)C=C1C=C[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C22H26O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-16,19H,5-10,12H2,1-2H3/t15-,16-,19?,20-,21-,22+/m0/s1
InChIKeyFMZGVTXDEUOLOJ-DUDKWJDBSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 95560774
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,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
(10S,13S,17R)-9,10,13-trimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143291110
(5S,7'S)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 71120020
(1'R,5S,7'S,11'R)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 51012228
(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=O)C=C1C=C[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1.
What is the InChIKey of (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?
The InChIKey is FMZGVTXDEUOLOJ-DUDKWJDBSA-N. The full InChI is InChI=1S/C22H26O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-16,19H,5-10,12H2,1-2H3/t15-,16-,19?,20-,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.45 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91373883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).