2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate

C113H203N9O63S4 — CID 21340505

About 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate

2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate (PubChem CID 21340505) has the molecular formula C113H203N9O63S4 and a molecular weight of 2824.14 g/mol. Its IUPAC name is 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate
• PubChem CID: 21340505
• Molecular Formula: C113H203N9O63S4
• Molecular Weight: 2824.14 g/mol
• Exact Mass: 2822.18
• IUPAC Name: 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate
• SMILES: CCOCCOC(=O)N(CCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CSCCOCCOCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)NC(=O)CSCCOCCOCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)CCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CSCCOCCOCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)NC(=O)CSCCOCCOCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C113H203N9O63S4/c1-2-160-33-42-173-113(159)122(23-21-116-73(131)15-5-3-9-19-118-103(157)63(120-77(135)61-188-49-45-167-31-27-163-36-40-171-107-97(155)101(85(143)71(57-129)176-107)184-111-93(151)89(147)81(139)67(53-125)180-111)13-7-11-17-114-75(133)59-186-47-43-165-29-25-161-34-38-169-105-95(153)99(83(141)69(55-127)174-105)182-109-91(149)87(145)79(137)65(51-123)178-109)24-22-117-74(132)16-6-4-10-20-119-104(158)64(121-78(136)62-189-50-46-168-32-28-164-37-41-172-108-98(156)102(86(144)72(58-130)177-108)185-112-94(152)90(148)82(140)68(54-126)181-112)14-8-12-18-115-76(134)60-187-48-44-166-30-26-162-35-39-170-106-96(154)100(84(142)70(56-128)175-106)183-110-92(150)88(146)80(138)66(52-124)179-110/h63-72,79-102,105-112,123-130,137-156H,2-62H2,1H3,(H,114,133)(H,115,134)(H,116,131)(H,117,132)(H,118,157)(H,119,158)(H,120,135)(H,121,136)
• InChIKey: HROCISTZWSCBOX-UHFFFAOYSA-N
• XLogP: -17.78
• TPSA: 1059.53 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 67
• Rotatable Bonds: 100
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2824.14
LogP ≤ 5	-17.78
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	67

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate?

The IUPAC name of 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate (CID 21340505) is 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate.

What is the SMILES notation for 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate?

The canonical SMILES for 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate is CCOCCOC(=O)N(CCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CSCCOCCOCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)NC(=O)CSCCOCCOCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)CCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CSCCOCCOCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)NC(=O)CSCCOCCOCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.

What is the InChIKey of 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate?

The InChIKey is HROCISTZWSCBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H203N9O63S4/c1-2-160-33-42-173-113(159)122(23-21-116-73(131)15-5-3-9-19-118-103(157)63(120-77(135)61-188-49-45-167-31-27-163-36-40-171-107-97(155)101(85(143)71(57-129)176-107)184-111-93(151)89(147)81(139)67(53-125)180-111)13-7-11-17-114-75(133)59-186-47-43-165-29-25-161-34-38-169-105-95(153)99(83(141)69(55-127)174-105)182-109-91(149)87(145)79(137)65(51-123)178-109)24-22-117-74(132)16-6-4-10-20-119-104(158)64(121-78(136)62-189-50-46-168-32-28-164-37-41-172-108-98(156)102(86(144)72(58-130)177-108)185-112-94(152)90(148)82(140)68(54-126)181-112)14-8-12-18-115-76(134)60-187-48-44-166-30-26-162-35-39-170-106-96(154)100(84(142)70(56-128)175-106)183-110-92(150)88(146)80(138)66(52-124)179-110/h63-72,79-102,105-112,123-130,137-156H,2-62H2,1H3,(H,114,133)(H,115,134)(H,116,131)(H,117,132)(H,118,157)(H,119,158)(H,120,135)(H,121,136).

What are the key properties of 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate?

2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate has a molecular weight of 2824.14 g/mol, XLogP of -17.78, 100 rotatable bonds, 36 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl N,N-bis[2-[6-[2,6-bis[[2-[2-[2-[2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]ethoxy]ethylsulfanyl]acetyl]amino]hexanoylamino]hexanoylamino]ethyl]carbamate is sourced from PubChem (CID 21340505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).