(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C41H70N2O25S — CID 90717713

IUPAC(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCCSC(=O)NC1C(OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)[C@H](OC2OC[C@@H](O)C(O)C2O)C(CO)O[C@H]1OCCCCCCCCC(=O)OC
InChIInChI=1S/C41H70N2O25S/c1-4-69-40(59)43-26-34(32(65-37-30(55)27(52)21(50)17-62-37)23(16-46)64-36(26)61-12-10-8-6-5-7-9-11-24(51)60-3)66-38-31(56)35(29(54)22(15-45)63-38)68-41(39(57)58)13-19(48)25(42-18(2)47)33(67-41)28(53)20(49)14-44/h19-23,25-38,44-46,48-50,52-56H,4-17H2,1-3H3,(H,42,47)(H,43,59)(H,57,58)/t19?,20?,21-,22?,23?,25-,26?,27?,28?,29+,30?,31?,32-,33?,34?,35?,36-,37?,38?,41+/m1/s1
InChIKeyBWKBAXOEYNQGSF-KXZVKSFISA-N
MW1023.07 g/mol
LogP-5.36
Rot. Bonds25

About (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 90717713) has the molecular formula C41H70N2O25S and a molecular weight of 1023.07 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID90717713
Molecular FormulaC41H70N2O25S
Molecular Weight1023.07 g/mol
Exact Mass1022.40
IUPAC Name(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCCSC(=O)NC1C(OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)[C@H](OC2OC[C@@H](O)C(O)C2O)C(CO)O[C@H]1OCCCCCCCCC(=O)OC
InChIInChI=1S/C41H70N2O25S/c1-4-69-40(59)43-26-34(32(65-37-30(55)27(52)21(50)17-62-37)23(16-46)64-36(26)61-12-10-8-6-5-7-9-11-24(51)60-3)66-38-31(56)35(29(54)22(15-45)63-38)68-41(39(57)58)13-19(48)25(42-18(2)47)33(67-41)28(53)20(49)14-44/h19-23,25-38,44-46,48-50,52-56H,4-17H2,1-3H3,(H,42,47)(H,43,59)(H,57,58)/t19?,20?,21-,22?,23?,25-,26?,27?,28?,29+,30?,31?,32-,33?,34?,35?,36-,37?,38?,41+/m1/s1
InChIKeyBWKBAXOEYNQGSF-KXZVKSFISA-N
XLogP-5.36
TPSA418.17 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.07
LogP ≤ 5-5.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-(prop-2-enoxycarbonylamino)-4-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59928186
(2S,5R)-5-acetamido-2-[(5S)-3,5-dihydroxy-2-[(3S,6R)-5-[(4-hydroxy-3-methoxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91484133
(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91169150
(2S,5R)-5-acetamido-2-[(5S)-2-[(4R)-5-acetamido-3-[(2S,5S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 90927067
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 100924211
(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(3,5-dihydroxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 90736731
(2S,5R)-5-acetamido-2-[(5R)-2-[(3R,6R)-5-[(3,5-dihydroxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59939227
(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59939220
(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-5-[(2-hydroxy-5-methylbenzoyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59939174
(2S,5R)-5-acetamido-2-[(5R)-2-[(3R,6R)-5-[(5-fluoro-2-hydroxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59939198
(2S,5R)-5-acetamido-2-[(5S)-3,5-dihydroxy-2-[(3S,6R)-4-hydroxy-5-[(2-hydroxybenzoyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 90864714
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-[(5-hydroxyquinoline-2-carbonyl)amino]-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 135484200

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 90717713) is (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCSC(=O)NC1C(OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)[C@H](OC2OC[C@@H](O)C(O)C2O)C(CO)O[C@H]1OCCCCCCCCC(=O)OC.
What is the InChIKey of (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is BWKBAXOEYNQGSF-KXZVKSFISA-N. The full InChI is InChI=1S/C41H70N2O25S/c1-4-69-40(59)43-26-34(32(65-37-30(55)27(52)21(50)17-62-37)23(16-46)64-36(26)61-12-10-8-6-5-7-9-11-24(51)60-3)66-38-31(56)35(29(54)22(15-45)63-38)68-41(39(57)58)13-19(48)25(42-18(2)47)33(67-41)28(53)20(49)14-44/h19-23,25-38,44-46,48-50,52-56H,4-17H2,1-3H3,(H,42,47)(H,43,59)(H,57,58)/t19?,20?,21-,22?,23?,25-,26?,27?,28?,29+,30?,31?,32-,33?,34?,35?,36-,37?,38?,41+/m1/s1.
What are the key properties of (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1023.07 g/mol, XLogP of -5.36, 25 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-(ethylsulfanylcarbonylamino)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 90717713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).