[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C159H241N18O71P — CID 159466716

IUPAC[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(O)CC3)cc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C84H129N10O36P.C75H112N8O35/c1-47(2)94(48(3)4)131(120-30-17-26-85)130-64-24-22-63(23-25-64)80(109)89-41-62-20-18-61(19-21-62)40-65(81(110)88-29-33-113-36-39-116-84-73(92-51(7)97)79(126-60(16)106)76(123-57(13)103)68(129-84)46-119-54(10)100)93(42-69(107)86-27-31-111-34-37-114-82-71(90-49(5)95)77(124-58(14)104)74(121-55(11)101)66(127-82)44-117-52(8)98)43-70(108)87-28-32-112-35-38-115-83-72(91-50(6)96)78(125-59(15)105)75(122-56(12)102)67(128-83)45-118-53(9)99;1-40(84)80-62-68(113-49(10)93)65(110-46(7)90)57(37-107-43(4)87)116-73(62)104-30-27-101-24-21-76-60(97)35-83(36-61(98)77-22-25-102-28-31-105-74-63(81-41(2)85)69(114-50(11)94)66(111-47(8)91)58(117-74)38-108-44(5)88)56(33-52-13-15-53(16-14-52)34-79-71(99)54-17-19-55(96)20-18-54)72(100)78-23-26-103-29-32-106-75-64(82-42(3)86)70(115-51(12)95)67(112-48(9)92)59(118-75)39-109-45(6)89/h18-21,47-48,63-68,71-79,82-84H,17,22-25,27-46H2,1-16H3,(H,86,107)(H,87,108)(H,88,110)(H,89,109)(H,90,95)(H,91,96)(H,92,97);13-16,54-59,62-70,73-75,96H,17-39H2,1-12H3,(H,76,97)(H,77,98)(H,78,100)(H,79,99)(H,80,84)(H,81,85)(H,82,86)
InChIKeyLVGUZLZBODNYFT-UHFFFAOYSA-N
MW3571.71 g/mol
LogP-3.73
Rot. Bonds102

About [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 159466716) has the molecular formula C159H241N18O71P and a molecular weight of 3571.71 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID159466716
Molecular FormulaC159H241N18O71P
Molecular Weight3571.71 g/mol
Exact Mass3569.55
IUPAC Name[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(O)CC3)cc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C84H129N10O36P.C75H112N8O35/c1-47(2)94(48(3)4)131(120-30-17-26-85)130-64-24-22-63(23-25-64)80(109)89-41-62-20-18-61(19-21-62)40-65(81(110)88-29-33-113-36-39-116-84-73(92-51(7)97)79(126-60(16)106)76(123-57(13)103)68(129-84)46-119-54(10)100)93(42-69(107)86-27-31-111-34-37-114-82-71(90-49(5)95)77(124-58(14)104)74(121-55(11)101)66(127-82)44-117-52(8)98)43-70(108)87-28-32-112-35-38-115-83-72(91-50(6)96)78(125-59(15)105)75(122-56(12)102)67(128-83)45-118-53(9)99;1-40(84)80-62-68(113-49(10)93)65(110-46(7)90)57(37-107-43(4)87)116-73(62)104-30-27-101-24-21-76-60(97)35-83(36-61(98)77-22-25-102-28-31-105-74-63(81-41(2)85)69(114-50(11)94)66(111-47(8)91)58(117-74)38-108-44(5)88)56(33-52-13-15-53(16-14-52)34-79-71(99)54-17-19-55(96)20-18-54)72(100)78-23-26-103-29-32-106-75-64(82-42(3)86)70(115-51(12)95)67(112-48(9)92)59(118-75)39-109-45(6)89/h18-21,47-48,63-68,71-79,82-84H,17,22-25,27-46H2,1-16H3,(H,86,107)(H,87,108)(H,88,110)(H,89,109)(H,90,95)(H,91,96)(H,92,97);13-16,54-59,62-70,73-75,96H,17-39H2,1-12H3,(H,76,97)(H,77,98)(H,78,100)(H,79,99)(H,80,84)(H,81,85)(H,82,86)
InChIKeyLVGUZLZBODNYFT-UHFFFAOYSA-N
XLogP-3.73
TPSA1119.14 Ų
H-Bond Donors15
H-Bond Acceptors75
Rotatable Bonds102
Heavy Atoms249
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003571.71
LogP ≤ 5-3.73
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1075

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 159466716) is [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(O)CC3)cc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(Cc2ccc(CNC(=O)C3CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC3)cc2)C(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is LVGUZLZBODNYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H129N10O36P.C75H112N8O35/c1-47(2)94(48(3)4)131(120-30-17-26-85)130-64-24-22-63(23-25-64)80(109)89-41-62-20-18-61(19-21-62)40-65(81(110)88-29-33-113-36-39-116-84-73(92-51(7)97)79(126-60(16)106)76(123-57(13)103)68(129-84)46-119-54(10)100)93(42-69(107)86-27-31-111-34-37-114-82-71(90-49(5)95)77(124-58(14)104)74(121-55(11)101)66(127-82)44-117-52(8)98)43-70(108)87-28-32-112-35-38-115-83-72(91-50(6)96)78(125-59(15)105)75(122-56(12)102)67(128-83)45-118-53(9)99;1-40(84)80-62-68(113-49(10)93)65(110-46(7)90)57(37-107-43(4)87)116-73(62)104-30-27-101-24-21-76-60(97)35-83(36-61(98)77-22-25-102-28-31-105-74-63(81-41(2)85)69(114-50(11)94)66(111-47(8)91)58(117-74)38-108-44(5)88)56(33-52-13-15-53(16-14-52)34-79-71(99)54-17-19-55(96)20-18-54)72(100)78-23-26-103-29-32-106-75-64(82-42(3)86)70(115-51(12)95)67(112-48(9)92)59(118-75)39-109-45(6)89/h18-21,47-48,63-68,71-79,82-84H,17,22-25,27-46H2,1-16H3,(H,86,107)(H,87,108)(H,88,110)(H,89,109)(H,90,95)(H,91,96)(H,92,97);13-16,54-59,62-70,73-75,96H,17-39H2,1-12H3,(H,76,97)(H,77,98)(H,78,100)(H,79,99)(H,80,84)(H,81,85)(H,82,86).
What are the key properties of [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 3571.71 g/mol, XLogP of -3.73, 102 rotatable bonds, 15 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxycyclohexanecarbonyl]amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;[5-acetamido-6-[2-[2-[[2-[[1-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-[4-[[(4-hydroxycyclohexanecarbonyl)amino]methyl]phenyl]-1-oxopropan-2-yl]-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 159466716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).