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

C43H65N3O12 — CID 23280826

IUPACN-[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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCCNC(=O)c3ccccc3)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/C43H65N3O12/c1-11-33-43(8)31(20-34(47)58-43)26(4)35(48)24(2)21-42(7)38(57-41-36(49)32(46(9)10)19-25(3)55-41)27(5)37(28(6)40(51)56-33)52-22-30(23-53-42)45-54-18-17-44-39(50)29-15-13-12-14-16-29/h12-16,24-28,31-33,36-38,41,49H,11,17-23H2,1-10H3,(H,44,50)/b45-30-/t24-,25-,26-,27-,28-,31+,32+,33-,36-,37+,38-,41+,42-,43+/m1/s1
InChIKeyZWPOIMFTNKMNEZ-BZVAHZMESA-N
MW816.00 g/mol
LogP3.94
Rot. Bonds9

About 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

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 (PubChem CID 23280826) has the molecular formula C43H65N3O12 and a molecular weight of 816.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID23280826
Molecular FormulaC43H65N3O12
Molecular Weight816.00 g/mol
Exact Mass815.46
IUPAC NameN-[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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCCNC(=O)c3ccccc3)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/C43H65N3O12/c1-11-33-43(8)31(20-34(47)58-43)26(4)35(48)24(2)21-42(7)38(57-41-36(49)32(46(9)10)19-25(3)55-41)27(5)37(28(6)40(51)56-33)52-22-30(23-53-42)45-54-18-17-44-39(50)29-15-13-12-14-16-29/h12-16,24-28,31-33,36-38,41,49H,11,17-23H2,1-10H3,(H,44,50)/b45-30-/t24-,25-,26-,27-,28-,31+,32+,33-,36-,37+,38-,41+,42-,43+/m1/s1
InChIKeyZWPOIMFTNKMNEZ-BZVAHZMESA-N
XLogP3.94
TPSA180.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.00
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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,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 with MolForge

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Related Compounds

(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
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
(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,10R,11R,13R,15R,18Z,21S,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 11535095
(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
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
(2R,4R,7E,10S,11R,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-7-[(4-phenylphenyl)methoxyimino]-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-ene-12,17-dione
CID 11693586
2-[[(2R,4R,10S,11S,14R,15S,22R,23R,24S,25R)-25-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-2,4,11,15,22,24-hexamethyl-12,17-dioxo-5,9,13,16-tetraoxa-18,21-diazatetracyclo[13.6.2.24,10.018,23]pentacos-1(21)-en-7-ylidene]amino]oxy-N-(4-phenylphenyl)acetamide
CID 15976565
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCCNC(=O)c3ccccc3)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,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?
The InChIKey is ZWPOIMFTNKMNEZ-BZVAHZMESA-N. The full InChI is InChI=1S/C43H65N3O12/c1-11-33-43(8)31(20-34(47)58-43)26(4)35(48)24(2)21-42(7)38(57-41-36(49)32(46(9)10)19-25(3)55-41)27(5)37(28(6)40(51)56-33)52-22-30(23-53-42)45-54-18-17-44-39(50)29-15-13-12-14-16-29/h12-16,24-28,31-33,36-38,41,49H,11,17-23H2,1-10H3,(H,44,50)/b45-30-/t24-,25-,26-,27-,28-,31+,32+,33-,36-,37+,38-,41+,42-,43+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 816.00 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23280826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).