(8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C22H30O3 — CID 57284234

IUPAC(8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C2=C(OC)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1C
InChIInChI=1S/C22H30O3/c1-12-13(2)19-20(25-5)16(23)9-11-22(19,4)15-8-10-21(3)14(18(12)15)6-7-17(21)24/h12,14-15,18H,2,6-11H2,1,3-5H3/t12?,14-,15+,18-,21-,22+/m0/s1
InChIKeyQCIYMSRABHENOF-OUKLUOJPSA-N
MW342.48 g/mol
LogP4.47
Rot. Bonds1

About (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57284234) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57284234
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C2=C(OC)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1C
InChIInChI=1S/C22H30O3/c1-12-13(2)19-20(25-5)16(23)9-11-22(19,4)15-8-10-21(3)14(18(12)15)6-7-17(21)24/h12,14-15,18H,2,6-11H2,1,3-5H3/t12?,14-,15+,18-,21-,22+/m0/s1
InChIKeyQCIYMSRABHENOF-OUKLUOJPSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57284234) is (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C2=C(OC)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1C.
What is the InChIKey of (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is QCIYMSRABHENOF-OUKLUOJPSA-N. The full InChI is InChI=1S/C22H30O3/c1-12-13(2)19-20(25-5)16(23)9-11-22(19,4)15-8-10-21(3)14(18(12)15)6-7-17(21)24/h12,14-15,18H,2,6-11H2,1,3-5H3/t12?,14-,15+,18-,21-,22+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 342.48 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-4-methoxy-7,10,13-trimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57284234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).