(7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C26H39NO — CID 67225890

IUPAC(7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(N4CCCCC4)=CC[C@H]3[C@H]12
InChIInChI=1S/C26H39NO/c1-4-18-16-19-17-20(28)10-12-25(19,2)22-11-13-26(3)21(24(18)22)8-9-23(26)27-14-6-5-7-15-27/h9,16,18,21-22,24H,4-8,10-15,17H2,1-3H3/t18-,21-,22-,24-,25-,26-/m0/s1
InChIKeyQLOJEIXUINXBLG-QUIBULTISA-N
MW381.60 g/mol
LogP6.13
Rot. Bonds2

About (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67225890) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67225890
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Name(7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(N4CCCCC4)=CC[C@H]3[C@H]12
InChIInChI=1S/C26H39NO/c1-4-18-16-19-17-20(28)10-12-25(19,2)22-11-13-26(3)21(24(18)22)8-9-23(26)27-14-6-5-7-15-27/h9,16,18,21-22,24H,4-8,10-15,17H2,1-3H3/t18-,21-,22-,24-,25-,26-/m0/s1
InChIKeyQLOJEIXUINXBLG-QUIBULTISA-N
XLogP6.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 67225890) is (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is CC[C@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(N4CCCCC4)=CC[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QLOJEIXUINXBLG-QUIBULTISA-N. The full InChI is InChI=1S/C26H39NO/c1-4-18-16-19-17-20(28)10-12-25(19,2)22-11-13-26(3)21(24(18)22)8-9-23(26)27-14-6-5-7-15-27/h9,16,18,21-22,24H,4-8,10-15,17H2,1-3H3/t18-,21-,22-,24-,25-,26-/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 381.60 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67225890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).