(3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione

C20H28O3 — CID 67205290

IUPAC(3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESCO[C@H]1C=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C20H28O3/c1-19-8-6-12(23-3)10-16(19)17(21)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h10,12-15H,4-9,11H2,1-3H3/t12-,13+,14+,15+,19-,20+/m1/s1
InChIKeyYMUKHCWRZBKVLF-WAPOVMQPSA-N
MW316.44 g/mol
LogP3.71
Rot. Bonds1

About (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione

(3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (PubChem CID 67205290) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name(3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
PubChem CID67205290
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESCO[C@H]1C=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C20H28O3/c1-19-8-6-12(23-3)10-16(19)17(21)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h10,12-15H,4-9,11H2,1-3H3/t12-,13+,14+,15+,19-,20+/m1/s1
InChIKeyYMUKHCWRZBKVLF-WAPOVMQPSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (CID 67205290) is (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is CO[C@H]1C=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is YMUKHCWRZBKVLF-WAPOVMQPSA-N. The full InChI is InChI=1S/C20H28O3/c1-19-8-6-12(23-3)10-16(19)17(21)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h10,12-15H,4-9,11H2,1-3H3/t12-,13+,14+,15+,19-,20+/m1/s1.
What are the key properties of (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
(3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 316.44 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 67205290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).