CID 158830647

C61H75B103IN3O19PS — CID 158830647

IUPAC—
SMILESC.C.C.CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1.CC(=O)Oc1ccccc1C(=O)O[C@H]1CN[C@H](C(=O)O)C1.CN1C[C@H](O)C[C@H]1C(=O)OCc1ccccc1.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])P(=S)(I)B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C22H23NO6.C14H15NO6.C13H17NO3.C9H8O4.3CH4.B103IPS/c1-15(24)28-20-11-7-6-10-18(20)21(25)29-17-12-19(23(2)13-17)22(26)27-14-16-8-4-3-5-9-16;1-8(16)20-12-5-3-2-4-10(12)14(19)21-9-6-11(13(17)18)15-7-9;1-14-8-11(15)7-12(14)13(16)17-9-10-5-3-2-4-6-10;1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;;1-53-79(52)92(78(50)51)99(93(80(54(2)3)55(4)5)81(56(6)7)57(8)9)102(98(90(74(42)43)75(44)45)91(76(46)47)77(48)49)105(104,106)103(100(94(82(58(10)11)59(12)13)83(60(14)15)61(16)17)95(84(62(18)19)63(20)21)85(64(22)23)65(24)25)101(96(86(66(26)27)67(28)29)87(68(30)31)69(32)33)97(88(70(34)35)71(36)37)89(72(38)39)73(40)41/h3-11,17,19H,12-14H2,1-2H3;2-5,9,11,15H,6-7H2,1H3,(H,17,18);2-6,11-12,15H,7-9H2,1H3;2-5H,1H3,(H,11,12);3*1H4;/t17-,19+;9-,11+;11-,12+;;;;;/m111...../s1
InChIKeyKYDVLDLMJODSRR-FMCLWYGGSA-N
MW2457.85 g/mol
LogP-30.30
Rot. Bonds66

About CID 158830647

CID 158830647 (PubChem CID 158830647) has the molecular formula C61H75B103IN3O19PS and a molecular weight of 2457.85 g/mol.

Molecular Properties

Compound NameCID 158830647
PubChem CID158830647
Molecular FormulaC61H75B103IN3O19PS
Molecular Weight2457.85 g/mol
Exact Mass2477.31
IUPAC Name—
SMILESC.C.C.CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1.CC(=O)Oc1ccccc1C(=O)O[C@H]1CN[C@H](C(=O)O)C1.CN1C[C@H](O)C[C@H]1C(=O)OCc1ccccc1.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])P(=S)(I)B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C22H23NO6.C14H15NO6.C13H17NO3.C9H8O4.3CH4.B103IPS/c1-15(24)28-20-11-7-6-10-18(20)21(25)29-17-12-19(23(2)13-17)22(26)27-14-16-8-4-3-5-9-16;1-8(16)20-12-5-3-2-4-10(12)14(19)21-9-6-11(13(17)18)15-7-9;1-14-8-11(15)7-12(14)13(16)17-9-10-5-3-2-4-6-10;1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;;1-53-79(52)92(78(50)51)99(93(80(54(2)3)55(4)5)81(56(6)7)57(8)9)102(98(90(74(42)43)75(44)45)91(76(46)47)77(48)49)105(104,106)103(100(94(82(58(10)11)59(12)13)83(60(14)15)61(16)17)95(84(62(18)19)63(20)21)85(64(22)23)65(24)25)101(96(86(66(26)27)67(28)29)87(68(30)31)69(32)33)97(88(70(34)35)71(36)37)89(72(38)39)73(40)41/h3-11,17,19H,12-14H2,1-2H3;2-5,9,11,15H,6-7H2,1H3,(H,17,18);2-6,11-12,15H,7-9H2,1H3;2-5H,1H3,(H,11,12);3*1H4;/t17-,19+;9-,11+;11-,12+;;;;;/m111...../s1
InChIKeyKYDVLDLMJODSRR-FMCLWYGGSA-N
XLogP-30.30
TPSA297.44 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds66
Heavy Atoms189
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002457.85
LogP ≤ 5-30.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 91376123
CID 91376123
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809
benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
CID 159409437
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
4-O-benzyl 2-O-methyl (2R,4S)-1-aminopyrrolidine-2,4-dicarboxylate;hydrochloride
CID 56924297
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
CID 89252836
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane
CID 159294473
sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide
CID 159512845

Frequently Asked Questions

What is the IUPAC name of CID 158830647?
The IUPAC name of CID 158830647 (CID 158830647) is not available.
What is the SMILES notation for CID 158830647?
The canonical SMILES for CID 158830647 is C.C.C.CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1.CC(=O)Oc1ccccc1C(=O)O[C@H]1CN[C@H](C(=O)O)C1.CN1C[C@H](O)C[C@H]1C(=O)OCc1ccccc1.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])P(=S)(I)B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158830647?
The InChIKey is KYDVLDLMJODSRR-FMCLWYGGSA-N. The full InChI is InChI=1S/C22H23NO6.C14H15NO6.C13H17NO3.C9H8O4.3CH4.B103IPS/c1-15(24)28-20-11-7-6-10-18(20)21(25)29-17-12-19(23(2)13-17)22(26)27-14-16-8-4-3-5-9-16;1-8(16)20-12-5-3-2-4-10(12)14(19)21-9-6-11(13(17)18)15-7-9;1-14-8-11(15)7-12(14)13(16)17-9-10-5-3-2-4-6-10;1-6(10)13-8-5-3-2-4-7(8)9(11)12;;;;1-53-79(52)92(78(50)51)99(93(80(54(2)3)55(4)5)81(56(6)7)57(8)9)102(98(90(74(42)43)75(44)45)91(76(46)47)77(48)49)105(104,106)103(100(94(82(58(10)11)59(12)13)83(60(14)15)61(16)17)95(84(62(18)19)63(20)21)85(64(22)23)65(24)25)101(96(86(66(26)27)67(28)29)87(68(30)31)69(32)33)97(88(70(34)35)71(36)37)89(72(38)39)73(40)41/h3-11,17,19H,12-14H2,1-2H3;2-5,9,11,15H,6-7H2,1H3,(H,17,18);2-6,11-12,15H,7-9H2,1H3;2-5H,1H3,(H,11,12);3*1H4;/t17-,19+;9-,11+;11-,12+;;;;;/m111...../s1.
What are the key properties of CID 158830647?
CID 158830647 has a molecular weight of 2457.85 g/mol, XLogP of -30.30, 66 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158830647 is sourced from PubChem (CID 158830647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).