(2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate

C38H63N5O5 — CID 118034798

IUPAC(2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate
SMILESC=C1C(=O)C[C@@H]2C1N[C@H](CC)CC1=N[C@@H](CC3NC(C[C@H]4N[C@@H]2[C@@H](CCC(=O)ON2C(O)CCC2O)[C@@H]4C)[C@@H](C)[C@H]3CC)C(C)[C@H]1CC
InChIInChI=1S/C38H63N5O5/c1-8-23-15-31-24(9-2)19(4)29(40-31)18-32-25(10-3)20(5)28(41-32)17-30-21(6)26(11-14-36(47)48-43-34(45)12-13-35(43)46)38(42-30)27-16-33(44)22(7)37(27)39-23/h19-21,23-30,32,34-35,37-39,41-42,45-46H,7-18H2,1-6H3/t19?,20-,21-,23+,24+,25+,26-,27+,28?,29-,30+,32?,34?,35?,37?,38+/m0/s1
InChIKeySNKAHVXRPJEOLH-UUJCBGOUSA-N
MW669.95 g/mol
LogP4.10
Rot. Bonds7

About (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate

(2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate (PubChem CID 118034798) has the molecular formula C38H63N5O5 and a molecular weight of 669.95 g/mol. Its IUPAC name is (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate
PubChem CID118034798
Molecular FormulaC38H63N5O5
Molecular Weight669.95 g/mol
Exact Mass669.48
IUPAC Name(2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate
SMILESC=C1C(=O)C[C@@H]2C1N[C@H](CC)CC1=N[C@@H](CC3NC(C[C@H]4N[C@@H]2[C@@H](CCC(=O)ON2C(O)CCC2O)[C@@H]4C)[C@@H](C)[C@H]3CC)C(C)[C@H]1CC
InChIInChI=1S/C38H63N5O5/c1-8-23-15-31-24(9-2)19(4)29(40-31)18-32-25(10-3)20(5)28(41-32)17-30-21(6)26(11-14-36(47)48-43-34(45)12-13-35(43)46)38(42-30)27-16-33(44)22(7)37(27)39-23/h19-21,23-30,32,34-35,37-39,41-42,45-46H,7-18H2,1-6H3/t19?,20-,21-,23+,24+,25+,26-,27+,28?,29-,30+,32?,34?,35?,37?,38+/m0/s1
InChIKeySNKAHVXRPJEOLH-UUJCBGOUSA-N
XLogP4.10
TPSA135.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.95
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate (CID 118034798) is (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate is C=C1C(=O)C[C@@H]2C1N[C@H](CC)CC1=N[C@@H](CC3NC(C[C@H]4N[C@@H]2[C@@H](CCC(=O)ON2C(O)CCC2O)[C@@H]4C)[C@@H](C)[C@H]3CC)C(C)[C@H]1CC.
What is the InChIKey of (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate?
The InChIKey is SNKAHVXRPJEOLH-UUJCBGOUSA-N. The full InChI is InChI=1S/C38H63N5O5/c1-8-23-15-31-24(9-2)19(4)29(40-31)18-32-25(10-3)20(5)28(41-32)17-30-21(6)26(11-14-36(47)48-43-34(45)12-13-35(43)46)38(42-30)27-16-33(44)22(7)37(27)39-23/h19-21,23-30,32,34-35,37-39,41-42,45-46H,7-18H2,1-6H3/t19?,20-,21-,23+,24+,25+,26-,27+,28?,29-,30+,32?,34?,35?,37?,38+/m0/s1.
What are the key properties of (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate?
(2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate has a molecular weight of 669.95 g/mol, XLogP of 4.10, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrolidin-1-yl) 3-[(1R,2S,8R,11R,13S,16R,17S,20R,21S,22S)-8,11,16-triethyl-12,17,21-trimethyl-5-methylidene-4-oxo-7,23,24,25-tetrazapentacyclo[18.2.1.110,13.115,18.02,6]pentacos-10(25)-en-22-yl]propanoate is sourced from PubChem (CID 118034798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).