(8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

C26H41NO — CID 67246891

IUPAC(8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C1=CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1
InChIInChI=1S/C26H41NO/c1-18(27-15-5-4-6-16-27)22-9-10-23-21-8-7-19-17-20(28)11-13-25(19,2)24(21)12-14-26(22,23)3/h9,18-19,21,23-24H,4-8,10-17H2,1-3H3/t18?,19?,21-,23-,24-,25-,26+/m0/s1
InChIKeyHRTKLLCMRIXWLP-KUISYXJUSA-N
MW383.62 g/mol
LogP6.01
Rot. Bonds2

About (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67246891) has the molecular formula C26H41NO and a molecular weight of 383.62 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67246891
Molecular FormulaC26H41NO
Molecular Weight383.62 g/mol
Exact Mass383.32
IUPAC Name(8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C1=CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1
InChIInChI=1S/C26H41NO/c1-18(27-15-5-4-6-16-27)22-9-10-23-21-8-7-19-17-20(28)11-13-25(19,2)24(21)12-14-26(22,23)3/h9,18-19,21,23-24H,4-8,10-17H2,1-3H3/t18?,19?,21-,23-,24-,25-,26+/m0/s1
InChIKeyHRTKLLCMRIXWLP-KUISYXJUSA-N
XLogP6.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 67246891) is (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is CC(C1=CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1.
What is the InChIKey of (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HRTKLLCMRIXWLP-KUISYXJUSA-N. The full InChI is InChI=1S/C26H41NO/c1-18(27-15-5-4-6-16-27)22-9-10-23-21-8-7-19-17-20(28)11-13-25(19,2)24(21)12-14-26(22,23)3/h9,18-19,21,23-24H,4-8,10-17H2,1-3H3/t18?,19?,21-,23-,24-,25-,26+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 383.62 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10,13-dimethyl-17-(1-piperidin-1-ylethyl)-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67246891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).