N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide

Name: N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C62H97N5O31 — CID 153305690

IUPACN-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide

SMILESCCCCCCC#CCCCOc1cccc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O[C@@H]2C(CO)OC(OC3C(CO)O[C@@H](O[C@@H]4C(CO)OC(OC5C(CO[C@@H]6OC(C)[C@@H](O)C(O)[C@H]6O)O[C@@H](O)[C@@H](NC(C)=O)[C@H]5O)C(NC(C)=O)C4O)[C@@H](NC(C)=O)[C@H]3O)C(NC(C)=O)C2O)c1

InChIInChI=1S/C62H97N5O31/c1-7-8-9-10-11-12-13-14-15-19-87-32-18-16-17-31(20-32)56(85)67-39-45(78)44(77)33(21-68)91-58(39)95-52-34(22-69)92-59(40(47(52)80)64-28(4)73)96-53-35(23-70)93-60(41(48(53)81)65-29(5)74)97-54-36(24-71)94-61(42(49(54)82)66-30(6)75)98-55-37(90-57(86)38(46(55)79)63-27(3)72)25-88-62-51(84)50(83)43(76)26(2)89-62/h16-18,20,26,33-55,57-62,68-71,76-84,86H,7-11,14-15,19,21-25H2,1-6H3,(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H,67,85)/t26?,33?,34?,35?,36?,37?,38-,39-,40?,41-,42?,43+,44+,45?,46+,47?,48+,49?,50?,51+,52+,53?,54+,55?,57+,58-,59?,60-,61?,62+/m0/s1

InChIKeyGSUNVILQQDAULU-DHKGIRPXSA-N

MW1408.46 g/mol

LogP-7.93

Rot. Bonds29

About N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide

N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide (PubChem CID 153305690) has the molecular formula C62H97N5O31 and a molecular weight of 1408.46 g/mol. Its IUPAC name is N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide.

Molecular Properties

Compound Name	N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide
PubChem CID	153305690
Molecular Formula	C62H97N5O31
Molecular Weight	1408.46 g/mol
Exact Mass	1407.62
IUPAC Name	N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide
SMILES	CCCCCCC#CCCCOc1cccc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O[C@@H]2C(CO)OC(OC3C(CO)O[C@@H](O[C@@H]4C(CO)OC(OC5C(CO[C@@H]6OC(C)[C@@H](O)C(O)[C@H]6O)O[C@@H](O)[C@@H](NC(C)=O)[C@H]5O)C(NC(C)=O)C4O)[C@@H](NC(C)=O)[C@H]3O)C(NC(C)=O)C2O)c1
InChI	InChI=1S/C62H97N5O31/c1-7-8-9-10-11-12-13-14-15-19-87-32-18-16-17-31(20-32)56(85)67-39-45(78)44(77)33(21-68)91-58(39)95-52-34(22-69)92-59(40(47(52)80)64-28(4)73)96-53-35(23-70)93-60(41(48(53)81)65-29(5)74)97-54-36(24-71)94-61(42(49(54)82)66-30(6)75)98-55-37(90-57(86)38(46(55)79)63-27(3)72)25-88-62-51(84)50(83)43(76)26(2)89-62/h16-18,20,26,33-55,57-62,68-71,76-84,86H,7-11,14-15,19,21-25H2,1-6H3,(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H,67,85)/t26?,33?,34?,35?,36?,37?,38-,39-,40?,41-,42?,43+,44+,45?,46+,47?,48+,49?,50?,51+,52+,53?,54+,55?,57+,58-,59?,60-,61?,62+/m0/s1
InChIKey	GSUNVILQQDAULU-DHKGIRPXSA-N
XLogP	-7.93
TPSA	539.48 Å²
H-Bond Donors	19
H-Bond Acceptors	31
Rotatable Bonds	29
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.46
LogP ≤ 5	-7.93
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide?

The IUPAC name of N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide (CID 153305690) is N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide.

What is the SMILES notation for N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide?

The canonical SMILES for N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide is CCCCCCC#CCCCOc1cccc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O[C@@H]2C(CO)OC(OC3C(CO)O[C@@H](O[C@@H]4C(CO)OC(OC5C(CO[C@@H]6OC(C)[C@@H](O)C(O)[C@H]6O)O[C@@H](O)[C@@H](NC(C)=O)[C@H]5O)C(NC(C)=O)C4O)[C@@H](NC(C)=O)[C@H]3O)C(NC(C)=O)C2O)c1.

What is the InChIKey of N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide?

The InChIKey is GSUNVILQQDAULU-DHKGIRPXSA-N. The full InChI is InChI=1S/C62H97N5O31/c1-7-8-9-10-11-12-13-14-15-19-87-32-18-16-17-31(20-32)56(85)67-39-45(78)44(77)33(21-68)91-58(39)95-52-34(22-69)92-59(40(47(52)80)64-28(4)73)96-53-35(23-70)93-60(41(48(53)81)65-29(5)74)97-54-36(24-71)94-61(42(49(54)82)66-30(6)75)98-55-37(90-57(86)38(46(55)79)63-27(3)72)25-88-62-51(84)50(83)43(76)26(2)89-62/h16-18,20,26,33-55,57-62,68-71,76-84,86H,7-11,14-15,19,21-25H2,1-6H3,(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H,67,85)/t26?,33?,34?,35?,36?,37?,38-,39-,40?,41-,42?,43+,44+,45?,46+,47?,48+,49?,50?,51+,52+,53?,54+,55?,57+,58-,59?,60-,61?,62+/m0/s1.

What are the key properties of N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide?

Where does this data come from?

All data for N-[(2S,3S,5S)-2-[(3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-ynoxybenzamide is sourced from PubChem (CID 153305690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).