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

C26H35NO — CID 67226166

IUPAC(8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC1CC2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12
InChIInChI=1S/C26H35NO/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/h5-7,13,16-17,19,22-24H,4,8-12,14-15H2,1-3H3/t17?,19?,22-,23+,24-,25-,26+/m0/s1
InChIKeyUJFGNFRSXIJIKH-VMYVSZRISA-N
MW377.57 g/mol
LogP6.32
Rot. Bonds2

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

(8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67226166) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67226166
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name(8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC1CC2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12
InChIInChI=1S/C26H35NO/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/h5-7,13,16-17,19,22-24H,4,8-12,14-15H2,1-3H3/t17?,19?,22-,23+,24-,25-,26+/m0/s1
InChIKeyUJFGNFRSXIJIKH-VMYVSZRISA-N
XLogP6.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-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,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 67226166) is (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is CCC1CC2CC(=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 (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UJFGNFRSXIJIKH-VMYVSZRISA-N. The full InChI is InChI=1S/C26H35NO/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/h5-7,13,16-17,19,22-24H,4,8-12,14-15H2,1-3H3/t17?,19?,22-,23+,24-,25-,26+/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 377.57 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67226166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).