(8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C20H28O2 — CID 10402562

IUPAC(8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C20H28O2/c1-3-22-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,12,15-18H,3,5-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1
InChIKeyQYLJNAMKKXVXBU-JAYZULETSA-N
MW300.44 g/mol
LogP4.66
Rot. Bonds2

About (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 10402562) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID10402562
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C20H28O2/c1-3-22-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,12,15-18H,3,5-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1
InChIKeyQYLJNAMKKXVXBU-JAYZULETSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 10402562) is (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1.
What is the InChIKey of (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is QYLJNAMKKXVXBU-JAYZULETSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-22-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,12,15-18H,3,5-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 300.44 g/mol, XLogP of 4.66, 2 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)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10402562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).