(2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one

C145H280N4O57 — CID 164949317

IUPAC(2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O.CN[C@@H](CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)C(=O)N(CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C95H188O38.C50H92N4O19/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-95(97)20-18-22-98-24-26-100-28-30-102-32-34-104-36-38-106-40-42-108-44-46-110-48-50-112-52-54-114-56-58-116-60-62-118-64-66-120-68-70-122-72-74-124-76-78-126-80-82-128-84-86-130-88-90-132-92-93-133-91-89-131-87-85-129-83-81-127-79-77-125-75-73-123-71-69-121-67-65-119-63-61-117-59-57-115-55-53-113-51-49-111-47-45-109-43-41-107-39-37-105-35-33-103-31-29-101-27-25-99-23-21-94(2)96;1-31-41(61)44(64)36(28-55)71-48(31)68-25-11-8-17-34(58)16-6-5-7-18-35(51-4)47(67)54(23-14-21-52-39(59)19-9-12-26-69-49-32(2)42(62)45(65)37(29-56)72-49)24-15-22-53-40(60)20-10-13-27-70-50-33(3)43(63)46(66)38(30-57)73-50/h3-93H2,1-2H3;31-33,35-38,41-46,48-51,55-57,61-66H,5-30H2,1-4H3,(H,52,59)(H,53,60)/t;31?,32?,33?,35-,36?,37?,38?,41?,42?,43?,44?,45?,46?,48?,49?,50?/m.0/s1
InChIKeyAHONIMWMAZQMOL-JLTWWKMSSA-N
MW2991.81 g/mol
LogP6.90
Rot. Bonds165

About (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one

(2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one (PubChem CID 164949317) has the molecular formula C145H280N4O57 and a molecular weight of 2991.81 g/mol. Its IUPAC name is (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one.

Molecular Properties

Compound Name(2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one
PubChem CID164949317
Molecular FormulaC145H280N4O57
Molecular Weight2991.81 g/mol
Exact Mass2989.91
IUPAC Name(2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O.CN[C@@H](CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)C(=O)N(CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C95H188O38.C50H92N4O19/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-95(97)20-18-22-98-24-26-100-28-30-102-32-34-104-36-38-106-40-42-108-44-46-110-48-50-112-52-54-114-56-58-116-60-62-118-64-66-120-68-70-122-72-74-124-76-78-126-80-82-128-84-86-130-88-90-132-92-93-133-91-89-131-87-85-129-83-81-127-79-77-125-75-73-123-71-69-121-67-65-119-63-61-117-59-57-115-55-53-113-51-49-111-47-45-109-43-41-107-39-37-105-35-33-103-31-29-101-27-25-99-23-21-94(2)96;1-31-41(61)44(64)36(28-55)71-48(31)68-25-11-8-17-34(58)16-6-5-7-18-35(51-4)47(67)54(23-14-21-52-39(59)19-9-12-26-69-49-32(2)42(62)45(65)37(29-56)72-49)24-15-22-53-40(60)20-10-13-27-70-50-33(3)43(63)46(66)38(30-57)73-50/h3-93H2,1-2H3;31-33,35-38,41-46,48-51,55-57,61-66H,5-30H2,1-4H3,(H,52,59)(H,53,60)/t;31?,32?,33?,35-,36?,37?,38?,41?,42?,43?,44?,45?,46?,48?,49?,50?/m.0/s1
InChIKeyAHONIMWMAZQMOL-JLTWWKMSSA-N
XLogP6.90
TPSA711.48 Ų
H-Bond Donors12
H-Bond Acceptors58
Rotatable Bonds165
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002991.81
LogP ≤ 56.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

Analyze (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one 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

(2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptadecan-4-one
CID 165066405
(2S)-13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-8-oxo-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-oxononadecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]tridecanamide
CID 163894257
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione
CID 167593831
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
CID 146232107
3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]-N-[3-[[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexyl]amino]propyl]propanamide
CID 159077611
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
CID 158665105
[[(4S)-5-[bis[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]-4-[3-[2-[2-(2,3-dioctadecoxypropoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentyl]amino] 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
CID 170364230
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-2-methylpropoxy]propanoylamino]propyl]pentanamide;3-[2-methyl-3-[3-oxo-3-[2-[2-[2-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 164967148
6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-propan-2-yloxyhexyl)hexanamide
CID 121310105
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821

Frequently Asked Questions

What is the IUPAC name of (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one?
The IUPAC name of (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one (CID 164949317) is (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one.
What is the SMILES notation for (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one?
The canonical SMILES for (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one is CCCCCCCCCCCCCCCCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O.CN[C@@H](CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)C(=O)N(CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)CCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.
What is the InChIKey of (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one?
The InChIKey is AHONIMWMAZQMOL-JLTWWKMSSA-N. The full InChI is InChI=1S/C95H188O38.C50H92N4O19/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-95(97)20-18-22-98-24-26-100-28-30-102-32-34-104-36-38-106-40-42-108-44-46-110-48-50-112-52-54-114-56-58-116-60-62-118-64-66-120-68-70-122-72-74-124-76-78-126-80-82-128-84-86-130-88-90-132-92-93-133-91-89-131-87-85-129-83-81-127-79-77-125-75-73-123-71-69-121-67-65-119-63-61-117-59-57-115-55-53-113-51-49-111-47-45-109-43-41-107-39-37-105-35-33-103-31-29-101-27-25-99-23-21-94(2)96;1-31-41(61)44(64)36(28-55)71-48(31)68-25-11-8-17-34(58)16-6-5-7-18-35(51-4)47(67)54(23-14-21-52-39(59)19-9-12-26-69-49-32(2)42(62)45(65)37(29-56)72-49)24-15-22-53-40(60)20-10-13-27-70-50-33(3)43(63)46(66)38(30-57)73-50/h3-93H2,1-2H3;31-33,35-38,41-46,48-51,55-57,61-66H,5-30H2,1-4H3,(H,52,59)(H,53,60)/t;31?,32?,33?,35-,36?,37?,38?,41?,42?,43?,44?,45?,46?,48?,49?,50?/m.0/s1.
What are the key properties of (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one?
(2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one has a molecular weight of 2991.81 g/mol, XLogP of 6.90, 165 rotatable bonds, 12 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N,N-bis[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propyl]-2-(methylamino)-8-oxododecanamide;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]henicosan-4-one is sourced from PubChem (CID 164949317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).