N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide

C46H78IN3O15 — CID 88882762

IUPACN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide
SMILESCO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OCCCNC(=O)c3cc(O)ccc3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C46H78IN3O15/c1-24-21-44(7,57)39(64-42-36(32(49(10)11)19-25(2)61-42)60-18-14-17-48-40(55)31-20-30(51)15-16-33(31)52)26(3)35(63-34-22-45(8,59-13)38(54)29(6)62-34)27(4)41(56)65-43(47)46(9,58)37(53)28(5)50(12)23-24/h15-16,20,24-29,32,34-39,42-43,51-54,57-58H,14,17-19,21-23H2,1-13H3,(H,48,55)/t24-,25-,26+,27-,28-,29+,32+,34+,35+,36-,37-,38+,39-,42+,43+,44-,45-,46+/m1/s1
InChIKeyKLMFPHZUIXCEQR-BLDYHBKFSA-N
MW1040.04 g/mol
LogP3.14
Rot. Bonds12

About N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide

N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide (PubChem CID 88882762) has the molecular formula C46H78IN3O15 and a molecular weight of 1040.04 g/mol. Its IUPAC name is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide
PubChem CID88882762
Molecular FormulaC46H78IN3O15
Molecular Weight1040.04 g/mol
Exact Mass1039.45
IUPAC NameN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide
SMILESCO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OCCCNC(=O)c3cc(O)ccc3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C46H78IN3O15/c1-24-21-44(7,57)39(64-42-36(32(49(10)11)19-25(2)61-42)60-18-14-17-48-40(55)31-20-30(51)15-16-33(31)52)26(3)35(63-34-22-45(8,59-13)38(54)29(6)62-34)27(4)41(56)65-43(47)46(9,58)37(53)28(5)50(12)23-24/h15-16,20,24-29,32,34-39,42-43,51-54,57-58H,14,17-19,21-23H2,1-13H3,(H,48,55)/t24-,25-,26+,27-,28-,29+,32+,34+,35+,36-,37-,38+,39-,42+,43+,44-,45-,46+/m1/s1
InChIKeyKLMFPHZUIXCEQR-BLDYHBKFSA-N
XLogP3.14
TPSA238.64 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.04
LogP ≤ 53.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide with MolForge

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Related Compounds

N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 46864939
4-[(7-chloroquinolin-4-yl)amino]-N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]butanamide
CID 25147510
3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-N-(3-phenylpropyl)propanamide
CID 89194859
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-(quinolin-2-ylmethylamino)propoxy]oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 25177061
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] prop-2-enoate
CID 89233409
(2S,3S,4R,5S,8S,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 22869773
(2R,3S,4S,5S,8R,10S,11R,12S,13S,14S)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 159644380
(3S,4R,5R,10R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 11969951
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90489754
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 11029030
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] dihydrogen phosphate
CID 168720537
2-bromoethyl [(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
CID 154623859

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide?
The IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide (CID 88882762) is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide.
What is the SMILES notation for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide?
The canonical SMILES for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OCCCNC(=O)c3cc(O)ccc3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.
What is the InChIKey of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide?
The InChIKey is KLMFPHZUIXCEQR-BLDYHBKFSA-N. The full InChI is InChI=1S/C46H78IN3O15/c1-24-21-44(7,57)39(64-42-36(32(49(10)11)19-25(2)61-42)60-18-14-17-48-40(55)31-20-30(51)15-16-33(31)52)26(3)35(63-34-22-45(8,59-13)38(54)29(6)62-34)27(4)41(56)65-43(47)46(9,58)37(53)28(5)50(12)23-24/h15-16,20,24-29,32,34-39,42-43,51-54,57-58H,14,17-19,21-23H2,1-13H3,(H,48,55)/t24-,25-,26+,27-,28-,29+,32+,34+,35+,36-,37-,38+,39-,42+,43+,44-,45-,46+/m1/s1.
What are the key properties of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide?
N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide has a molecular weight of 1040.04 g/mol, XLogP of 3.14, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-3-yl]oxypropyl]-2,5-dihydroxybenzamide is sourced from PubChem (CID 88882762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).