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

C21H30O2 — CID 10358291

IUPAC(8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H30O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h5,13,16-18H,4,6-12H2,1-3H3/t16-,17-,18-,20-,21-/m0/s1
InChIKeyPAOWPNQOTVTCAF-OEUJLIAZSA-N
MW314.47 g/mol
LogP5.05
Rot. Bonds2

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

(8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 10358291) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID10358291
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H30O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h5,13,16-18H,4,6-12H2,1-3H3/t16-,17-,18-,20-,21-/m0/s1
InChIKeyPAOWPNQOTVTCAF-OEUJLIAZSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-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)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 10358291) is (8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-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)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is PAOWPNQOTVTCAF-OEUJLIAZSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h5,13,16-18H,4,6-12H2,1-3H3/t16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-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 5.05, 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-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10358291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).