CID 172927579

C155H280BI2N8O47 — CID 172927579

IUPAC—
SMILESC=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.C=C1CO[C@@H]2[C@@H](C)/C(=N\C)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](OC)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@](C)(O)C[C@@H](C)/C(=N/C)[C@H](C)[C@@H](O)[C@]1(C)O.II.[B]
InChIInChI=1S/C44H78N2O12.C40H74N2O12.C37H68N2O13.C34H60N2O10.B.I2/c1-18-32-44(11,48)38-27(5)34(45-12)25(3)20-43(10,53-23-24(2)22-52-38)37(58-41-36(49-15)31(46(13)14)19-26(4)54-41)28(6)35(29(7)40(47)56-32)57-33-21-42(9,51-17)39(50-16)30(8)55-33;1-17-28-40(10,46)33(43)23(4)30(41-11)21(2)19-38(8,45)34(54-37-32(47-14)27(42(12)13)18-22(3)50-37)24(5)31(25(6)36(44)52-28)53-29-20-39(9,49-16)35(48-15)26(7)51-29;1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26;1-13-25-34(9,39)30-21(5)26(35-40)19(3)15-33(8,43-17-18(2)16-42-30)29(22(6)27(37)23(7)31(38)45-25)46-32-28(41-12)24(36(10)11)14-20(4)44-32;;1-2/h25-33,35-39,41,48H,2,18-23H2,1,3-17H3;21-29,31-35,37,43,45-46H,17-20H2,1-16H3;18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3;19-25,27-30,32,37,39-40H,2,13-17H2,1,3-12H3;;/b45-34-;41-30-;38-27+;35-26+;;/t25-,26-,27+,28+,29-,30+,31+,32-,33+,35+,36-,37-,38-,39+,41+,42-,43-,44-;21-,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33-,34-,35+,37+,38-,39-,40-;18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;19-,20-,21+,22+,23-,24+,25-,27+,28-,29-,30-,32+,33-,34-;;/m1111../s1
InChIKeyUPXKWEOAUJMLSL-MOQLXYHDSA-N
MW3272.57 g/mol
LogP15.64
Rot. Bonds30

About CID 172927579

CID 172927579 (PubChem CID 172927579) has the molecular formula C155H280BI2N8O47 and a molecular weight of 3272.57 g/mol.

Molecular Properties

Compound NameCID 172927579
PubChem CID172927579
Molecular FormulaC155H280BI2N8O47
Molecular Weight3272.57 g/mol
Exact Mass3270.79
IUPAC Name—
SMILESC=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.C=C1CO[C@@H]2[C@@H](C)/C(=N\C)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](OC)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@](C)(O)C[C@@H](C)/C(=N/C)[C@H](C)[C@@H](O)[C@]1(C)O.II.[B]
InChIInChI=1S/C44H78N2O12.C40H74N2O12.C37H68N2O13.C34H60N2O10.B.I2/c1-18-32-44(11,48)38-27(5)34(45-12)25(3)20-43(10,53-23-24(2)22-52-38)37(58-41-36(49-15)31(46(13)14)19-26(4)54-41)28(6)35(29(7)40(47)56-32)57-33-21-42(9,51-17)39(50-16)30(8)55-33;1-17-28-40(10,46)33(43)23(4)30(41-11)21(2)19-38(8,45)34(54-37-32(47-14)27(42(12)13)18-22(3)50-37)24(5)31(25(6)36(44)52-28)53-29-20-39(9,49-16)35(48-15)26(7)51-29;1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26;1-13-25-34(9,39)30-21(5)26(35-40)19(3)15-33(8,43-17-18(2)16-42-30)29(22(6)27(37)23(7)31(38)45-25)46-32-28(41-12)24(36(10)11)14-20(4)44-32;;1-2/h25-33,35-39,41,48H,2,18-23H2,1,3-17H3;21-29,31-35,37,43,45-46H,17-20H2,1-16H3;18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3;19-25,27-30,32,37,39-40H,2,13-17H2,1,3-12H3;;/b45-34-;41-30-;38-27+;35-26+;;/t25-,26-,27+,28+,29-,30+,31+,32-,33+,35+,36-,37-,38-,39+,41+,42-,43-,44-;21-,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33-,34-,35+,37+,38-,39-,40-;18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;19-,20-,21+,22+,23-,24+,25-,27+,28-,29-,30-,32+,33-,34-;;/m1111../s1
InChIKeyUPXKWEOAUJMLSL-MOQLXYHDSA-N
XLogP15.64
TPSA670.57 Ų
H-Bond Donors13
H-Bond Acceptors55
Rotatable Bonds30
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003272.57
LogP ≤ 515.64
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1055

Analyze CID 172927579 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 10887159
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 160854719
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 45357806
(2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane
CID 172971177
[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16R,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23327471
(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-methylimino-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,13-dione
CID 58618519
(4S,5S,6R,7R,10Z,13S,14R)-6-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172973348
[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 20704778
(3R,4S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 11018387
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172947120
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 10034134
(3R,5S,7R,14R)-6-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 90746906

Frequently Asked Questions

What is the IUPAC name of CID 172927579?
The IUPAC name of CID 172927579 (CID 172927579) is not available.
What is the SMILES notation for CID 172927579?
The canonical SMILES for CID 172927579 is C=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.C=C1CO[C@@H]2[C@@H](C)/C(=N\C)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](OC)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@](C)(O)C[C@@H](C)/C(=N/C)[C@H](C)[C@@H](O)[C@]1(C)O.II.[B].
What is the InChIKey of CID 172927579?
The InChIKey is UPXKWEOAUJMLSL-MOQLXYHDSA-N. The full InChI is InChI=1S/C44H78N2O12.C40H74N2O12.C37H68N2O13.C34H60N2O10.B.I2/c1-18-32-44(11,48)38-27(5)34(45-12)25(3)20-43(10,53-23-24(2)22-52-38)37(58-41-36(49-15)31(46(13)14)19-26(4)54-41)28(6)35(29(7)40(47)56-32)57-33-21-42(9,51-17)39(50-16)30(8)55-33;1-17-28-40(10,46)33(43)23(4)30(41-11)21(2)19-38(8,45)34(54-37-32(47-14)27(42(12)13)18-22(3)50-37)24(5)31(25(6)36(44)52-28)53-29-20-39(9,49-16)35(48-15)26(7)51-29;1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26;1-13-25-34(9,39)30-21(5)26(35-40)19(3)15-33(8,43-17-18(2)16-42-30)29(22(6)27(37)23(7)31(38)45-25)46-32-28(41-12)24(36(10)11)14-20(4)44-32;;1-2/h25-33,35-39,41,48H,2,18-23H2,1,3-17H3;21-29,31-35,37,43,45-46H,17-20H2,1-16H3;18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3;19-25,27-30,32,37,39-40H,2,13-17H2,1,3-12H3;;/b45-34-;41-30-;38-27+;35-26+;;/t25-,26-,27+,28+,29-,30+,31+,32-,33+,35+,36-,37-,38-,39+,41+,42-,43-,44-;21-,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33-,34-,35+,37+,38-,39-,40-;18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;19-,20-,21+,22+,23-,24+,25-,27+,28-,29-,30-,32+,33-,34-;;/m1111../s1.
What are the key properties of CID 172927579?
CID 172927579 has a molecular weight of 3272.57 g/mol, XLogP of 15.64, 30 rotatable bonds, 13 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172927579 is sourced from PubChem (CID 172927579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).