(7S,8R,9S,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 70386747

IUPAC(7S,8R,9S,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]2[C@@H]1C
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-/m1/s1
InChIKeyQCIYMSRABHENOF-RLRPHKLDSA-N
MW342.48 g/mol
LogP4.47
Rot. Bonds1

About (7S,8R,9S,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

(7S,8R,9S,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 70386747) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (7S,8R,9S,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(7S,8R,9S,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 CID70386747
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(7S,8R,9S,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]2[C@@H]1C
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-/m1/s1
InChIKeyQCIYMSRABHENOF-RLRPHKLDSA-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 (7S,8R,9S,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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,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 (7S,8R,9S,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 70386747) is (7S,8R,9S,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 (7S,8R,9S,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 (7S,8R,9S,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]2[C@@H]1C.
What is the InChIKey of (7S,8R,9S,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-RLRPHKLDSA-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-/m1/s1.
What are the key properties of (7S,8R,9S,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?
(7S,8R,9S,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 (7S,8R,9S,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 70386747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).