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

C26H39NO — CID 67226438

IUPAC(7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-3-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(C4CCCNC4)=CC[C@H]3[C@H]12
InChIInChI=1S/C26H39NO/c1-4-17-14-19-15-20(28)9-11-25(19,2)23-10-12-26(3)21(7-8-22(26)24(17)23)18-6-5-13-27-16-18/h7,14,17-18,22-24,27H,4-6,8-13,15-16H2,1-3H3/t17-,18?,22-,23-,24-,25-,26+/m0/s1
InChIKeyYBXRVAAUWNJHGI-QKHXHNNSSA-N
MW381.60 g/mol
LogP5.69
Rot. Bonds2

About (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-3-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-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67226438) 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-3-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-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67226438
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-3-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(C4CCCNC4)=CC[C@H]3[C@H]12
InChIInChI=1S/C26H39NO/c1-4-17-14-19-15-20(28)9-11-25(19,2)23-10-12-26(3)21(7-8-22(26)24(17)23)18-6-5-13-27-16-18/h7,14,17-18,22-24,27H,4-6,8-13,15-16H2,1-3H3/t17-,18?,22-,23-,24-,25-,26+/m0/s1
InChIKeyYBXRVAAUWNJHGI-QKHXHNNSSA-N
XLogP5.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-17-piperidin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 67225750
(7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67226238
(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-morpholin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226279
(3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67225181
(8S,9S,10R,13R,14S,17R)-7-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57242586
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67225048
(3R,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226054
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67248602
(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165070480
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-3-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-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 67226438) is (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-3-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-3-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-3-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(C4CCCNC4)=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-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YBXRVAAUWNJHGI-QKHXHNNSSA-N. The full InChI is InChI=1S/C26H39NO/c1-4-17-14-19-15-20(28)9-11-25(19,2)23-10-12-26(3)21(7-8-22(26)24(17)23)18-6-5-13-27-16-18/h7,14,17-18,22-24,27H,4-6,8-13,15-16H2,1-3H3/t17-,18?,22-,23-,24-,25-,26+/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-piperidin-3-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-3-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 5.69, 2 rotatable bonds, 1 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-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67226438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).