(3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C36H48NO5+ — CID 167314785

IUPAC(3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)OC1(c2ccccc2)C[NH+]2CCC1C2)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C36H47NO5/c1-22(9-12-32(41)42-36(23-7-5-4-6-8-23)21-37-16-14-24(36)20-37)27-10-11-28-33-29(19-31(40)35(27,28)3)34(2)15-13-26(38)17-25(34)18-30(33)39/h4-8,22,24-25,27-29,33H,9-21H2,1-3H3/p+1/t22-,24?,25+,27-,28+,29+,33+,34+,35-,36?/m1/s1
InChIKeyXFUQRKQFRPJQBY-PFXPGSJUSA-O
MW574.78 g/mol
LogP4.35
Rot. Bonds6

About (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

(3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 167314785) has the molecular formula C36H48NO5+ and a molecular weight of 574.78 g/mol. Its IUPAC name is (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name(3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID167314785
Molecular FormulaC36H48NO5+
Molecular Weight574.78 g/mol
Exact Mass574.35
IUPAC Name(3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@H](CCC(=O)OC1(c2ccccc2)C[NH+]2CCC1C2)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C36H47NO5/c1-22(9-12-32(41)42-36(23-7-5-4-6-8-23)21-37-16-14-24(36)20-37)27-10-11-28-33-29(19-31(40)35(27,28)3)34(2)15-13-26(38)17-25(34)18-30(33)39/h4-8,22,24-25,27-29,33H,9-21H2,1-3H3/p+1/t22-,24?,25+,27-,28+,29+,33+,34+,35-,36?/m1/s1
InChIKeyXFUQRKQFRPJQBY-PFXPGSJUSA-O
XLogP4.35
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 45044705
(1,3-dioxoisoindol-2-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 153315409
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284120
(4R)-4-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875975
4-[(10R,13S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 58844147
CID 131888045
CID 131888045
(2,2-difluoro-2-oxidoperoxysulfanylethyl) 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium
CID 158756321
(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11870434
4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
CID 160519069
3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid
CID 90206077
(2-ethoxy-2-oxoethyl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;phenylsulfanium;trifluoromethanesulfonate
CID 162113702
2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonic acid
CID 88529206

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 167314785) is (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OC1(c2ccccc2)C[NH+]2CCC1C2)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is XFUQRKQFRPJQBY-PFXPGSJUSA-O. The full InChI is InChI=1S/C36H47NO5/c1-22(9-12-32(41)42-36(23-7-5-4-6-8-23)21-37-16-14-24(36)20-37)27-10-11-28-33-29(19-31(40)35(27,28)3)34(2)15-13-26(38)17-25(34)18-30(33)39/h4-8,22,24-25,27-29,33H,9-21H2,1-3H3/p+1/t22-,24?,25+,27-,28+,29+,33+,34+,35-,36?/m1/s1.
What are the key properties of (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
(3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 574.78 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-azoniabicyclo[2.2.1]heptan-3-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 167314785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).