(8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C21H30O2 — CID 141290368

IUPAC(8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCOC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C21H30O2/c1-3-23-14-21-13-11-17-16(18(21)9-10-19(21)22)8-7-15-6-4-5-12-20(15,17)2/h4,6-7,16-18H,3,5,8-14H2,1-2H3/t16-,17+,18+,20+,21-/m1/s1
InChIKeyLKVXUGDRGFATFR-WQBVUOOHSA-N
MW314.47 g/mol
LogP4.70
Rot. Bonds3

About (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 141290368) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID141290368
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCOC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C21H30O2/c1-3-23-14-21-13-11-17-16(18(21)9-10-19(21)22)8-7-15-6-4-5-12-20(15,17)2/h4,6-7,16-18H,3,5,8-14H2,1-2H3/t16-,17+,18+,20+,21-/m1/s1
InChIKeyLKVXUGDRGFATFR-WQBVUOOHSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 141290368) is (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CCOC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is LKVXUGDRGFATFR-WQBVUOOHSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-23-14-21-13-11-17-16(18(21)9-10-19(21)22)8-7-15-6-4-5-12-20(15,17)2/h4,6-7,16-18H,3,5,8-14H2,1-2H3/t16-,17+,18+,20+,21-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 314.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-(ethoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 141290368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).