(8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C30H39NO3 — CID 66931593

IUPAC(8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCCN(CC)CCOc1ccc(C2=C3C4=C(CC[C@H]3[C@@H]3CCC(=O)[C@@]3(C)C2)CC(=O)CC4)cc1
InChIInChI=1S/C30H39NO3/c1-4-31(5-2)16-17-34-23-10-6-20(7-11-23)26-19-30(3)27(14-15-28(30)33)25-12-8-21-18-22(32)9-13-24(21)29(25)26/h6-7,10-11,25,27H,4-5,8-9,12-19H2,1-3H3/t25-,27-,30-/m0/s1
InChIKeyIZKKSTFHTWHNPF-XXJPWZBZSA-N
MW461.65 g/mol
LogP6.01
Rot. Bonds7

About (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 66931593) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID66931593
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name(8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCCN(CC)CCOc1ccc(C2=C3C4=C(CC[C@H]3[C@@H]3CCC(=O)[C@@]3(C)C2)CC(=O)CC4)cc1
InChIInChI=1S/C30H39NO3/c1-4-31(5-2)16-17-34-23-10-6-20(7-11-23)26-19-30(3)27(14-15-28(30)33)25-12-8-21-18-22(32)9-13-24(21)29(25)26/h6-7,10-11,25,27H,4-5,8-9,12-19H2,1-3H3/t25-,27-,30-/m0/s1
InChIKeyIZKKSTFHTWHNPF-XXJPWZBZSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 66931593) is (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is CCN(CC)CCOc1ccc(C2=C3C4=C(CC[C@H]3[C@@H]3CCC(=O)[C@@]3(C)C2)CC(=O)CC4)cc1.
What is the InChIKey of (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IZKKSTFHTWHNPF-XXJPWZBZSA-N. The full InChI is InChI=1S/C30H39NO3/c1-4-31(5-2)16-17-34-23-10-6-20(7-11-23)26-19-30(3)27(14-15-28(30)33)25-12-8-21-18-22(32)9-13-24(21)29(25)26/h6-7,10-11,25,27H,4-5,8-9,12-19H2,1-3H3/t25-,27-,30-/m0/s1.
What are the key properties of (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 461.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 66931593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).