(9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C22H26O3 — CID 90674705

IUPAC(9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESC[C@]12CCC(=O)C=C1C=CC1=C3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C22H26O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,17H,5-12H2,1-2H3/t17-,20-,21-,22+/m0/s1
InChIKeyNSSATNCRBZZPNB-AGOPTVSRSA-N
MW338.45 g/mol
LogP4.43
Rot. Bonds

About (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 90674705) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID90674705
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESC[C@]12CCC(=O)C=C1C=CC1=C3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C22H26O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,17H,5-12H2,1-2H3/t17-,20-,21-,22+/m0/s1
InChIKeyNSSATNCRBZZPNB-AGOPTVSRSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 90674705) is (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is C[C@]12CCC(=O)C=C1C=CC1=C3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is NSSATNCRBZZPNB-AGOPTVSRSA-N. The full InChI is InChI=1S/C22H26O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,17H,5-12H2,1-2H3/t17-,20-,21-,22+/m0/s1.
What are the key properties of (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 338.45 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 90674705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).