(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C26H38O3 — CID 143419656

IUPAC(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CC(C)C34CCC(=O)O4)C12
InChIInChI=1S/C26H38O3/c1-5-6-17-14-18-15-19(27)7-10-24(18,3)20-8-11-25(4)21(23(17)20)13-16(2)26(25)12-9-22(28)29-26/h15-17,20-21,23H,5-14H2,1-4H3
InChIKeyJJUFHEHJIQNWPQ-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.87
Rot. Bonds2

About (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 143419656) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID143419656
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CC(C)C34CCC(=O)O4)C12
InChIInChI=1S/C26H38O3/c1-5-6-17-14-18-15-19(27)7-10-24(18,3)20-8-11-25(4)21(23(17)20)13-16(2)26(25)12-9-22(28)29-26/h15-17,20-21,23H,5-14H2,1-4H3
InChIKeyJJUFHEHJIQNWPQ-UHFFFAOYSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R,18'S)-18'-(hydroxymethyl)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 71749144
(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67930649
(7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 70863463
hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-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 159876220
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
S-[(2S,5'R,7'S,11'R)-7',11'-dimethyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-18'-yl] ethanethioate
CID 137325787
(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-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 102195070
(4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane
CID 142254799
3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid
CID 142417137

Frequently Asked Questions

What is the IUPAC name of (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 143419656) is (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CC(C)C34CCC(=O)O4)C12.
What is the InChIKey of (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is JJUFHEHJIQNWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3/c1-5-6-17-14-18-15-19(27)7-10-24(18,3)20-8-11-25(4)21(23(17)20)13-16(2)26(25)12-9-22(28)29-26/h15-17,20-21,23H,5-14H2,1-4H3.
What are the key properties of (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 398.59 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 143419656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).