17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione

C27H36N2O4 — CID 22639904

IUPAC17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione
SMILESCC(CCC(=O)n1ccnc1)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
InChIInChI=1S/C27H36N2O4/c1-16(4-7-24(33)29-11-10-28-15-29)19-5-6-20-25-21(14-23(32)27(19,20)3)26(2)9-8-18(30)12-17(26)13-22(25)31/h10-11,15-17,19-21,25H,4-9,12-14H2,1-3H3
InChIKeyFGPAUSFWGAPTIL-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.53
Rot. Bonds4

About 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione

17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione (PubChem CID 22639904) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione.

Molecular Properties

Compound Name17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione
PubChem CID22639904
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione
SMILESCC(CCC(=O)n1ccnc1)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
InChIInChI=1S/C27H36N2O4/c1-16(4-7-24(33)29-11-10-28-15-29)19-5-6-20-25-21(14-23(32)27(19,20)3)26(2)9-8-18(30)12-17(26)13-22(25)31/h10-11,15-17,19-21,25H,4-9,12-14H2,1-3H3
InChIKeyFGPAUSFWGAPTIL-UHFFFAOYSA-N
XLogP4.53
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione?
The IUPAC name of 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione (CID 22639904) is 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione.
What is the SMILES notation for 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione?
The canonical SMILES for 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione is CC(CCC(=O)n1ccnc1)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.
What is the InChIKey of 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione?
The InChIKey is FGPAUSFWGAPTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-16(4-7-24(33)29-11-10-28-15-29)19-5-6-20-25-21(14-23(32)27(19,20)3)26(2)9-8-18(30)12-17(26)13-22(25)31/h10-11,15-17,19-21,25H,4-9,12-14H2,1-3H3.
What are the key properties of 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione?
17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione has a molecular weight of 452.60 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-imidazol-1-yl-5-oxopentan-2-yl)-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione is sourced from PubChem (CID 22639904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).