[(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate

C86H146N6O34 — CID 158631865

IUPAC[(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate
SMILESCOC[C@@H]1C[C@@H](O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C86H146N6O34/c1-50-73(104)77(108)65(46-119-54(5)93)123-83(50)115-37-20-13-27-61(97)41-58(25-10-17-33-87-69(100)29-14-21-38-116-84-51(2)74(105)78(109)66(124-84)47-120-55(6)94)81(112)89-35-18-11-26-59(82(113)90-36-24-32-72(103)92-44-62(98)43-60(92)45-114-9)42-64(99)63(91-71(102)31-16-23-40-118-86-53(4)76(107)80(111)68(126-86)49-122-57(8)96)28-12-19-34-88-70(101)30-15-22-39-117-85-52(3)75(106)79(110)67(125-85)48-121-56(7)95/h50-53,58-60,62-63,65-68,73-80,83-86,98,104-111H,10-49H2,1-9H3,(H,87,100)(H,88,101)(H,89,112)(H,90,113)(H,91,102)/t50?,51?,52?,53?,58?,59?,60-,62+,63?,65?,66?,67?,68?,73+,74+,75+,76+,77-,78-,79-,80-,83+,84+,85+,86+/m0/s1
InChIKeySUXXYOKPLLTZGM-ZXFYMVLBSA-N
MW1808.12 g/mol
LogP0.32
Rot. Bonds61

About [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate

[(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 158631865) has the molecular formula C86H146N6O34 and a molecular weight of 1808.12 g/mol. Its IUPAC name is [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate
PubChem CID158631865
Molecular FormulaC86H146N6O34
Molecular Weight1808.12 g/mol
Exact Mass1806.99
IUPAC Name[(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate
SMILESCOC[C@@H]1C[C@@H](O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C86H146N6O34/c1-50-73(104)77(108)65(46-119-54(5)93)123-83(50)115-37-20-13-27-61(97)41-58(25-10-17-33-87-69(100)29-14-21-38-116-84-51(2)74(105)78(109)66(124-84)47-120-55(6)94)81(112)89-35-18-11-26-59(82(113)90-36-24-32-72(103)92-44-62(98)43-60(92)45-114-9)42-64(99)63(91-71(102)31-16-23-40-118-86-53(4)76(107)80(111)68(126-86)49-122-57(8)96)28-12-19-34-88-70(101)30-15-22-39-117-85-52(3)75(106)79(110)67(125-85)48-121-56(7)95/h50-53,58-60,62-63,65-68,73-80,83-86,98,104-111H,10-49H2,1-9H3,(H,87,100)(H,88,101)(H,89,112)(H,90,113)(H,91,102)/t50?,51?,52?,53?,58?,59?,60-,62+,63?,65?,66?,67?,68?,73+,74+,75+,76+,77-,78-,79-,80-,83+,84+,85+,86+/m0/s1
InChIKeySUXXYOKPLLTZGM-ZXFYMVLBSA-N
XLogP0.32
TPSA570.29 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds61
Heavy Atoms126
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.12
LogP ≤ 50.32
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate (CID 158631865) is [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate is COC[C@@H]1C[C@@H](O)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](O)[C@H](O)C1C.
What is the InChIKey of [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate?
The InChIKey is SUXXYOKPLLTZGM-ZXFYMVLBSA-N. The full InChI is InChI=1S/C86H146N6O34/c1-50-73(104)77(108)65(46-119-54(5)93)123-83(50)115-37-20-13-27-61(97)41-58(25-10-17-33-87-69(100)29-14-21-38-116-84-51(2)74(105)78(109)66(124-84)47-120-55(6)94)81(112)89-35-18-11-26-59(82(113)90-36-24-32-72(103)92-44-62(98)43-60(92)45-114-9)42-64(99)63(91-71(102)31-16-23-40-118-86-53(4)76(107)80(111)68(126-86)49-122-57(8)96)28-12-19-34-88-70(101)30-15-22-39-117-85-52(3)75(106)79(110)67(125-85)48-121-56(7)95/h50-53,58-60,62-63,65-68,73-80,83-86,98,104-111H,10-49H2,1-9H3,(H,87,100)(H,88,101)(H,89,112)(H,90,113)(H,91,102)/t50?,51?,52?,53?,58?,59?,60-,62+,63?,65?,66?,67?,68?,73+,74+,75+,76+,77-,78-,79-,80-,83+,84+,85+,86+/m0/s1.
What are the key properties of [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate?
[(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 1808.12 g/mol, XLogP of 0.32, 61 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-6-[11-[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-7-[[8,12-bis[5-[(2R,4R,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]-5-[[4-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutyl]carbamoyl]-7-oxododecyl]carbamoyl]-5-oxoundecoxy]-3,4-dihydroxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 158631865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).