CID 172971015

C117H202B3N15O33 — CID 172971015

IUPAC—
SMILES[B]n1cc(CCN(C)[C@H]2CC(C)O[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)[C@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1.[B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)/C(=N/OC4CCCCC4)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1.[B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)/C(=N/OCCN(C)C)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1
InChIInChI=1S/C41H71BN4O13.C39H66BN5O10.C37H65BN6O10/c1-14-29-41(10,52)34(49)23(4)31(47)21(2)18-40(9,54-13)36(59-38-32(48)28(17-22(3)55-38)45(11)16-15-27-20-46(42)44-43-27)24(5)33(25(6)37(51)57-29)58-30-19-39(8,53-12)35(50)26(7)56-30;1-11-30-39(8,50)34(48)24(4)31(42-55-28-15-13-12-14-16-28)22(2)20-38(7,51-10)35(25(5)32(46)26(6)36(49)53-30)54-37-33(47)29(19-23(3)52-37)44(9)18-17-27-21-45(40)43-41-27;1-13-28-37(8,49)32(47)23(4)29(40-51-17-16-42(9)10)21(2)19-36(7,50-12)33(24(5)30(45)25(6)34(48)53-28)54-35-31(46)27(18-22(3)52-35)43(11)15-14-26-20-44(38)41-39-26/h20-26,28-30,32-36,38,48-50,52H,14-19H2,1-13H3;21-26,28-30,33-35,37,47-48,50H,11-20H2,1-10H3;20-25,27-28,31-33,35,46-47,49H,13-19H2,1-12H3/b;42-31+;40-29+/t21-,22?,23-,24+,25-,26-,28+,29-,30+,32-,33+,34?,35+,36-,38-,39-,40-,41-;22-,23-,24-,25+,26-,29+,30-,33-,34-,35-,37+,38-,39-;21-,22-,23-,24+,25-,27+,28-,31-,32-,33-,35+,36-,37-/m111/s1
InChIKeyXWFNMVUVHUPAIP-ZJGZDFSNSA-N
MW2379.41 g/mol
LogP5.79
Rot. Bonds33

About CID 172971015

CID 172971015 (PubChem CID 172971015) has the molecular formula C117H202B3N15O33 and a molecular weight of 2379.41 g/mol.

Molecular Properties

Compound NameCID 172971015
PubChem CID172971015
Molecular FormulaC117H202B3N15O33
Molecular Weight2379.41 g/mol
Exact Mass2378.49
IUPAC Name—
SMILES[B]n1cc(CCN(C)[C@H]2CC(C)O[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)[C@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1.[B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)/C(=N/OC4CCCCC4)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1.[B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)/C(=N/OCCN(C)C)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1
InChIInChI=1S/C41H71BN4O13.C39H66BN5O10.C37H65BN6O10/c1-14-29-41(10,52)34(49)23(4)31(47)21(2)18-40(9,54-13)36(59-38-32(48)28(17-22(3)55-38)45(11)16-15-27-20-46(42)44-43-27)24(5)33(25(6)37(51)57-29)58-30-19-39(8,53-12)35(50)26(7)56-30;1-11-30-39(8,50)34(48)24(4)31(42-55-28-15-13-12-14-16-28)22(2)20-38(7,51-10)35(25(5)32(46)26(6)36(49)53-30)54-37-33(47)29(19-23(3)52-37)44(9)18-17-27-21-45(40)43-41-27;1-13-28-37(8,49)32(47)23(4)29(40-51-17-16-42(9)10)21(2)19-36(7,50-12)33(24(5)30(45)25(6)34(48)53-28)54-35-31(46)27(18-22(3)52-35)43(11)15-14-26-20-44(38)41-39-26/h20-26,28-30,32-36,38,48-50,52H,14-19H2,1-13H3;21-26,28-30,33-35,37,47-48,50H,11-20H2,1-10H3;20-25,27-28,31-33,35,46-47,49H,13-19H2,1-12H3/b;42-31+;40-29+/t21-,22?,23-,24+,25-,26-,28+,29-,30+,32-,33+,34?,35+,36-,38-,39-,40-,41-;22-,23-,24-,25+,26-,29+,30-,33-,34-,35-,37+,38-,39-;21-,22-,23-,24+,25-,27+,28-,31-,32-,33-,35+,36-,37-/m111/s1
InChIKeyXWFNMVUVHUPAIP-ZJGZDFSNSA-N
XLogP5.79
TPSA591.44 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds33
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002379.41
LogP ≤ 55.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Analyze CID 172971015 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

CID 147176073
CID 147176073
(3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 118135355
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[2-[1-[(4-bromophenyl)methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 88543487
4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide
CID 59667933
4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide
CID 25151163
(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-cyclopentyloxyimino-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 172957194
(3R,4S,5S,6R,7R,9R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58593560
trans-(7R,13S)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71296890
(3R,4R,5S,6S,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 124744628
(3R,4S,5S,6R,7R,9S,11S,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 22726642
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 87259944
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 25153984

Frequently Asked Questions

What is the IUPAC name of CID 172971015?
The IUPAC name of CID 172971015 (CID 172971015) is not available.
What is the SMILES notation for CID 172971015?
The canonical SMILES for CID 172971015 is [B]n1cc(CCN(C)[C@H]2CC(C)O[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)[C@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1.[B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)/C(=N/OC4CCCCC4)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1.[B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H](C)/C(=N/OCCN(C)C)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1.
What is the InChIKey of CID 172971015?
The InChIKey is XWFNMVUVHUPAIP-ZJGZDFSNSA-N. The full InChI is InChI=1S/C41H71BN4O13.C39H66BN5O10.C37H65BN6O10/c1-14-29-41(10,52)34(49)23(4)31(47)21(2)18-40(9,54-13)36(59-38-32(48)28(17-22(3)55-38)45(11)16-15-27-20-46(42)44-43-27)24(5)33(25(6)37(51)57-29)58-30-19-39(8,53-12)35(50)26(7)56-30;1-11-30-39(8,50)34(48)24(4)31(42-55-28-15-13-12-14-16-28)22(2)20-38(7,51-10)35(25(5)32(46)26(6)36(49)53-30)54-37-33(47)29(19-23(3)52-37)44(9)18-17-27-21-45(40)43-41-27;1-13-28-37(8,49)32(47)23(4)29(40-51-17-16-42(9)10)21(2)19-36(7,50-12)33(24(5)30(45)25(6)34(48)53-28)54-35-31(46)27(18-22(3)52-35)43(11)15-14-26-20-44(38)41-39-26/h20-26,28-30,32-36,38,48-50,52H,14-19H2,1-13H3;21-26,28-30,33-35,37,47-48,50H,11-20H2,1-10H3;20-25,27-28,31-33,35,46-47,49H,13-19H2,1-12H3/b;42-31+;40-29+/t21-,22?,23-,24+,25-,26-,28+,29-,30+,32-,33+,34?,35+,36-,38-,39-,40-,41-;22-,23-,24-,25+,26-,29+,30-,33-,34-,35-,37+,38-,39-;21-,22-,23-,24+,25-,27+,28-,31-,32-,33-,35+,36-,37-/m111/s1.
What are the key properties of CID 172971015?
CID 172971015 has a molecular weight of 2379.41 g/mol, XLogP of 5.79, 33 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172971015 is sourced from PubChem (CID 172971015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).