N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide

N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide (PubChem CID 157116011) has the molecular formula C63H101N5O31 and a molecular weight of 1424.50 g/mol. Its IUPAC name is N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide.

Molecular Properties

Compound Name	N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide
PubChem CID	157116011
Molecular Formula	C63H101N5O31
Molecular Weight	1424.50 g/mol
Exact Mass	1423.65
IUPAC Name	N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide
SMILES	CCCCCC/C=C\CCCOc1cccc(C(=O)NC2[C@H](O[C@H]3C(O)C(NC(C)=O)[C@H](OC4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(OC6C(CO[C@@H]7OC(C)[C@@H](O)C(O)[C@H]7OC)OC(O)[C@@H](NC(C)=O)[C@H]6O)O[C@H]5CO)[C@@H](NC(C)=O)[C@H]4O)O[C@H]3CO)OC(CO)[C@@H](O)[C@@H]2O)c1
InChI	InChI=1S/C63H101N5O31/c1-8-9-10-11-12-13-14-15-16-20-88-33-19-17-18-32(21-33)57(85)68-40-46(79)45(78)34(22-69)92-59(40)96-52-35(23-70)93-60(41(48(52)81)65-29(4)74)97-53-36(24-71)94-61(42(49(53)82)66-30(5)75)98-54-37(25-72)95-62(43(50(54)83)67-31(6)76)99-55-38(91-58(86)39(47(55)80)64-28(3)73)26-89-63-56(87-7)51(84)44(77)27(2)90-63/h13-14,17-19,21,27,34-56,58-63,69-72,77-84,86H,8-12,15-16,20,22-26H2,1-7H3,(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,85)/b14-13-/t27?,34?,35-,36?,37-,38?,39-,40?,41?,42-,43?,44+,45+,46+,47+,48?,49+,50?,51?,52+,53?,54+,55?,56+,58?,59-,60-,61-,62?,63+/m0/s1
InChIKey	LPLNWKUKYNOBLN-WYROORIBSA-N
XLogP	-6.72
TPSA	528.48 Å²
H-Bond Donors	18
H-Bond Acceptors	31
Rotatable Bonds	32
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.50
LogP ≤ 5	-6.72
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Analyze N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide?

The IUPAC name of N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide (CID 157116011) is N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide.

What is the SMILES notation for N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide?

The canonical SMILES for N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide is CCCCCC/C=C\CCCOc1cccc(C(=O)NC2[C@H](O[C@H]3C(O)C(NC(C)=O)[C@H](OC4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(OC6C(CO[C@@H]7OC(C)[C@@H](O)C(O)[C@H]7OC)OC(O)[C@@H](NC(C)=O)[C@H]6O)O[C@H]5CO)[C@@H](NC(C)=O)[C@H]4O)O[C@H]3CO)OC(CO)[C@@H](O)[C@@H]2O)c1.

What is the InChIKey of N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide?

The InChIKey is LPLNWKUKYNOBLN-WYROORIBSA-N. The full InChI is InChI=1S/C63H101N5O31/c1-8-9-10-11-12-13-14-15-16-20-88-33-19-17-18-32(21-33)57(85)68-40-46(79)45(78)34(22-69)92-59(40)96-52-35(23-70)93-60(41(48(52)81)65-29(4)74)97-53-36(24-71)94-61(42(49(53)82)66-30(5)75)98-54-37(25-72)95-62(43(50(54)83)67-31(6)76)99-55-38(91-58(86)39(47(55)80)64-28(3)73)26-89-63-56(87-7)51(84)44(77)27(2)90-63/h13-14,17-19,21,27,34-56,58-63,69-72,77-84,86H,8-12,15-16,20,22-26H2,1-7H3,(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,85)/b14-13-/t27?,34?,35-,36?,37-,38?,39-,40?,41?,42-,43?,44+,45+,46+,47+,48?,49+,50?,51?,52+,53?,54+,55?,56+,58?,59-,60-,61-,62?,63+/m0/s1.

What are the key properties of N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide?

Where does this data come from?

All data for N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-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-[(Z)-undec-4-enoxy]benzamide is sourced from PubChem (CID 157116011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).