N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide

N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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 167604988) has the molecular formula C66H107N5O28 and a molecular weight of 1418.59 g/mol. Its IUPAC name is N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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	167604988
Molecular Formula	C66H107N5O28
Molecular Weight	1418.59 g/mol
Exact Mass	1417.71
IUPAC Name	N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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)N[C@@H]2C(O[C@H]3C(O)C(NC(C)=O)C(OC4C(CO)C[C@@H](O[C@H]5C(O)C(NC(C)=O)C(OC6C(CO[C@@H]7OC(C)C(O)[C@H](C)[C@H]7OC)OC(O)[C@@H](NC(C)=O)[C@H]6O)C[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/C66H107N5O28/c1-9-10-11-12-13-14-15-16-17-21-90-39-20-18-19-36(22-39)62(87)71-48-52(82)51(81)42(27-74)96-64(48)99-60-43(28-75)97-65(49(56(60)86)70-35(7)79)98-59-38(26-73)24-40(45(54(59)84)67-32(4)76)93-58-37(25-72)23-41(46(53(58)83)68-33(5)77)94-61-44(95-63(88)47(55(61)85)69-34(6)78)29-91-66-57(89-8)30(2)50(80)31(3)92-66/h14-15,18-20,22,30-31,37-38,40-61,63-66,72-75,80-86,88H,9-13,16-17,21,23-29H2,1-8H3,(H,67,76)(H,68,77)(H,69,78)(H,70,79)(H,71,87)/b15-14-/t30-,31?,37-,38?,40+,41?,42?,43-,44?,45+,46?,47-,48-,49?,50?,51+,52+,53?,54+,55+,56?,57+,58+,59?,60+,61?,63?,64?,65?,66+/m0/s1
InChIKey	YQXPTSZDUIFONQ-YHWGKWTNSA-N
XLogP	-4.12
TPSA	489.79 Å²
H-Bond Donors	17
H-Bond Acceptors	28
Rotatable Bonds	32
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.59
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Analyze N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide (CID 167604988) is N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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)N[C@@H]2C(O[C@H]3C(O)C(NC(C)=O)C(OC4C(CO)C[C@@H](O[C@H]5C(O)C(NC(C)=O)C(OC6C(CO[C@@H]7OC(C)C(O)[C@H](C)[C@H]7OC)OC(O)[C@@H](NC(C)=O)[C@H]6O)C[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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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 YQXPTSZDUIFONQ-YHWGKWTNSA-N. The full InChI is InChI=1S/C66H107N5O28/c1-9-10-11-12-13-14-15-16-17-21-90-39-20-18-19-36(22-39)62(87)71-48-52(82)51(81)42(27-74)96-64(48)99-60-43(28-75)97-65(49(56(60)86)70-35(7)79)98-59-38(26-73)24-40(45(54(59)84)67-32(4)76)93-58-37(25-72)23-41(46(53(58)83)68-33(5)77)94-61-44(95-63(88)47(55(61)85)69-34(6)78)29-91-66-57(89-8)30(2)50(80)31(3)92-66/h14-15,18-20,22,30-31,37-38,40-61,63-66,72-75,80-86,88H,9-13,16-17,21,23-29H2,1-8H3,(H,67,76)(H,68,77)(H,69,78)(H,70,79)(H,71,87)/b15-14-/t30-,31?,37-,38?,40+,41?,42?,43-,44?,45+,46?,47-,48-,49?,50?,51+,52+,53?,54+,55+,56?,57+,58+,59?,60+,61?,63?,64?,65?,66+/m0/s1.

What are the key properties of N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-5-hydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]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 167604988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).