[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one

C38H47NO5 — CID 54584653

IUPAC[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C1c2cccc(O)c2CCC1Cc1ccncc1
InChIInChI=1S/C22H32O3.C16H15NO2/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3;18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h13,16-19H,4-12H2,1-3H3;1-3,6-9,12,18H,4-5,10H2/t16-,17-,18-,19-,21-,22-;/m0./s1
InChIKeyXCHXNIQSGJNHHG-QZXDNJHYSA-N
MW597.80 g/mol
LogP7.62
Rot. Bonds4

About [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 54584653) has the molecular formula C38H47NO5 and a molecular weight of 597.80 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID54584653
Molecular FormulaC38H47NO5
Molecular Weight597.80 g/mol
Exact Mass597.35
IUPAC Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C1c2cccc(O)c2CCC1Cc1ccncc1
InChIInChI=1S/C22H32O3.C16H15NO2/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3;18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h13,16-19H,4-12H2,1-3H3;1-3,6-9,12,18H,4-5,10H2/t16-,17-,18-,19-,21-,22-;/m0./s1
InChIKeyXCHXNIQSGJNHHG-QZXDNJHYSA-N
XLogP7.62
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one (CID 54584653) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one is CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C1c2cccc(O)c2CCC1Cc1ccncc1.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is XCHXNIQSGJNHHG-QZXDNJHYSA-N. The full InChI is InChI=1S/C22H32O3.C16H15NO2/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3;18-15-3-1-2-14-13(15)5-4-12(16(14)19)10-11-6-8-17-9-7-11/h13,16-19H,4-12H2,1-3H3;1-3,6-9,12,18H,4-5,10H2/t16-,17-,18-,19-,21-,22-;/m0./s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 597.80 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate;5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 54584653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).