N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide

C46H67N3O13S — CID 11650901

IUPACN-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCCNS(=O)(=O)c3cccc4ccccc34)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C46H67N3O13S/c1-11-37-46(8)34(22-38(50)62-46)28(4)39(51)26(2)23-45(7)42(61-44-40(52)35(49(9)10)21-27(3)59-44)29(5)41(30(6)43(53)60-37)56-24-32(25-57-45)48-58-20-19-47-63(54,55)36-18-14-16-31-15-12-13-17-33(31)36/h12-18,26-30,34-35,37,40-42,44,47,52H,11,19-25H2,1-10H3/b48-32-/t26-,27-,28-,29+,30-,34+,35+,37-,40-,41+,42-,44+,45-,46+/m1/s1
InChIKeyIJODQSSTOQBUFN-VZBYRHRGSA-N
MW902.12 g/mol
LogP4.64
Rot. Bonds10

About N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide

N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide (PubChem CID 11650901) has the molecular formula C46H67N3O13S and a molecular weight of 902.12 g/mol. Its IUPAC name is N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide
PubChem CID11650901
Molecular FormulaC46H67N3O13S
Molecular Weight902.12 g/mol
Exact Mass901.44
IUPAC NameN-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCCNS(=O)(=O)c3cccc4ccccc34)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C46H67N3O13S/c1-11-37-46(8)34(22-38(50)62-46)28(4)39(51)26(2)23-45(7)42(61-44-40(52)35(49(9)10)21-27(3)59-44)29(5)41(30(6)43(53)60-37)56-24-32(25-57-45)48-58-20-19-47-63(54,55)36-18-14-16-31-15-12-13-17-33(31)36/h12-18,26-30,34-35,37,40-42,44,47,52H,11,19-25H2,1-10H3/b48-32-/t26-,27-,28-,29+,30-,34+,35+,37-,40-,41+,42-,44+,45-,46+/m1/s1
InChIKeyIJODQSSTOQBUFN-VZBYRHRGSA-N
XLogP4.64
TPSA197.82 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.12
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide with MolForge

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Related Compounds

N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]benzamide
CID 23280826
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(phenylmethoxymethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23280771
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-[(4-phenylphenyl)methoxyimino]-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11600340
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-prop-2-ynoxyimino-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11549370
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23281800
(1S,2R,5R,6S,10S,11R,13R,15R,18E,21S,22R)-18-[(2-amino-4-pyridinyl)methoxyimino]-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 11629204
(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(2-phenylethoxyimino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23267502
N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-6-phenoxypyridine-3-sulfonamide
CID 23281805
(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
CID 23281798
N-[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]-4-pyridin-2-ylbenzenesulfonamide
CID 23267513
(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-7-[(6-amino-2-pyridinyl)methoxyimino]-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11578678
4-[[(E)-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxymethyl]-N-hydroxybenzamide
CID 11672309

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide (CID 11650901) is N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCCNS(=O)(=O)c3cccc4ccccc34)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.
What is the InChIKey of N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide?
The InChIKey is IJODQSSTOQBUFN-VZBYRHRGSA-N. The full InChI is InChI=1S/C46H67N3O13S/c1-11-37-46(8)34(22-38(50)62-46)28(4)39(51)26(2)23-45(7)42(61-44-40(52)35(49(9)10)21-27(3)59-44)29(5)41(30(6)43(53)60-37)56-24-32(25-57-45)48-58-20-19-47-63(54,55)36-18-14-16-31-15-12-13-17-33(31)36/h12-18,26-30,34-35,37,40-42,44,47,52H,11,19-25H2,1-10H3/b48-32-/t26-,27-,28-,29+,30-,34+,35+,37-,40-,41+,42-,44+,45-,46+/m1/s1.
What are the key properties of N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide?
N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide has a molecular weight of 902.12 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-ylidene]amino]oxyethyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 11650901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).