[6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate

C64H102N6O22 — CID 157477160

IUPAC[6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1cc(NC(=O)COCCOCCOCCOCCON)ccc1OC1OC(OC=O)C(O)C(O)C1O)C(C)C
InChIInChI=1S/C64H102N6O22/c1-13-40(6)54(50(82-11)34-52(74)70-23-17-20-47(70)59(83-12)41(7)60(79)66-42(8)55(75)43-18-15-14-16-19-43)68(9)61(80)46(38(2)3)33-48(72)53(39(4)5)69(10)64(81)88-35-44-32-45(21-22-49(44)91-63-58(78)56(76)57(77)62(92-63)89-37-71)67-51(73)36-87-29-28-85-25-24-84-26-27-86-30-31-90-65/h14-16,18-19,21-22,32,37-42,46-47,50,53-59,62-63,75-78H,13,17,20,23-31,33-36,65H2,1-12H3,(H,66,79)(H,67,73)/t40-,41+,42+,46-,47-,50+,53-,54-,55+,56?,57?,58?,59+,62?,63?/m0/s1
InChIKeyGMQNKMUONOZKNV-GYHODGIESA-N
MW1307.54 g/mol
LogP2.88
Rot. Bonds42

About [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate

[6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate (PubChem CID 157477160) has the molecular formula C64H102N6O22 and a molecular weight of 1307.54 g/mol. Its IUPAC name is [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate.

Molecular Properties

Compound Name[6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate
PubChem CID157477160
Molecular FormulaC64H102N6O22
Molecular Weight1307.54 g/mol
Exact Mass1306.70
IUPAC Name[6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1cc(NC(=O)COCCOCCOCCOCCON)ccc1OC1OC(OC=O)C(O)C(O)C1O)C(C)C
InChIInChI=1S/C64H102N6O22/c1-13-40(6)54(50(82-11)34-52(74)70-23-17-20-47(70)59(83-12)41(7)60(79)66-42(8)55(75)43-18-15-14-16-19-43)68(9)61(80)46(38(2)3)33-48(72)53(39(4)5)69(10)64(81)88-35-44-32-45(21-22-49(44)91-63-58(78)56(76)57(77)62(92-63)89-37-71)67-51(73)36-87-29-28-85-25-24-84-26-27-86-30-31-90-65/h14-16,18-19,21-22,32,37-42,46-47,50,53-59,62-63,75-78H,13,17,20,23-31,33-36,65H2,1-12H3,(H,66,79)(H,67,73)/t40-,41+,42+,46-,47-,50+,53-,54-,55+,56?,57?,58?,59+,62?,63?/m0/s1
InChIKeyGMQNKMUONOZKNV-GYHODGIESA-N
XLogP2.88
TPSA361.74 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds42
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.54
LogP ≤ 52.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate 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

(3S,4S,6S)-6-[4-[[(3S)-3-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[4-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-4-oxobutanoyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 140872141
(3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 140872137
[(3S,4R,6R)-6-[4-[[2-[2-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6R)-7-[[(3R,4S,5S)-3-hydroxy-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate;carbon dioxide;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;[(2S,4S,5S)-2-[2-[[[(3S,6R)-7-[[(3R,4S,5S)-3-hydroxy-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 161376202
6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 134509496
bis(carbon dioxide);[2-[2-(hydroxymethyl)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;[2-[2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenoxy]-4,5,6-trimethyloxan-3-yl] acetate;methane
CID 157420648
(4-acetamidophenyl)methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159138369
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[[[(3S,6S)-6-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylic acid
CID 157088475
[2-(aminomethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 174246376
(3S,4S,6S)-6-[4-[3-[2-[2-[2-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 140872144
(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122639636
(3S,4S,6S)-6-[2-(3-aminopropanoylamino)-4-[[[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146404047
(2S,3S,4S,5R,6S)-6-[[2-(aminomethyl)-7-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-1-benzothiophen-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 174246015

Frequently Asked Questions

What is the IUPAC name of [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate?
The IUPAC name of [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate (CID 157477160) is [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate.
What is the SMILES notation for [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate?
The canonical SMILES for [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1cc(NC(=O)COCCOCCOCCOCCON)ccc1OC1OC(OC=O)C(O)C(O)C1O)C(C)C.
What is the InChIKey of [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate?
The InChIKey is GMQNKMUONOZKNV-GYHODGIESA-N. The full InChI is InChI=1S/C64H102N6O22/c1-13-40(6)54(50(82-11)34-52(74)70-23-17-20-47(70)59(83-12)41(7)60(79)66-42(8)55(75)43-18-15-14-16-19-43)68(9)61(80)46(38(2)3)33-48(72)53(39(4)5)69(10)64(81)88-35-44-32-45(21-22-49(44)91-63-58(78)56(76)57(77)62(92-63)89-37-71)67-51(73)36-87-29-28-85-25-24-84-26-27-86-30-31-90-65/h14-16,18-19,21-22,32,37-42,46-47,50,53-59,62-63,75-78H,13,17,20,23-31,33-36,65H2,1-12H3,(H,66,79)(H,67,73)/t40-,41+,42+,46-,47-,50+,53-,54-,55+,56?,57?,58?,59+,62?,63?/m0/s1.
What are the key properties of [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate?
[6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate has a molecular weight of 1307.54 g/mol, XLogP of 2.88, 42 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl] formate is sourced from PubChem (CID 157477160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).