[(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate

C87H122O41 — CID 10887798

About [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 10887798) has the molecular formula C87H122O41 and a molecular weight of 1823.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 10887798
• Molecular Formula: C87H122O41
• Molecular Weight: 1823.89 g/mol
• Exact Mass: 1822.75
• IUPAC Name: [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@@H](C)CCC2=C(C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O[C@@H]9O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]9OC(C)=O)[C@@H](OC(C)=O)[C@H]8OC(C)=O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)CC[C@]6(C)[C@H]5CC[C@@]43C)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C87H122O41/c1-36(32-106-81-76(117-51(16)99)73(115-49(14)97)68(110-44(9)92)62(123-81)33-103-40(5)88)22-25-60-37(2)65-61(122-60)31-59-57-24-23-55-30-56(26-28-86(55,20)58(57)27-29-87(59,65)21)121-84-80(128-83-77(118-52(17)100)71(113-47(12)95)66(38(3)107-83)109-43(8)91)75(70(112-46(11)94)64(124-84)35-105-42(7)90)127-82-78(119-53(18)101)72(114-48(13)96)67(39(4)108-82)126-85-79(120-54(19)102)74(116-50(15)98)69(111-45(10)93)63(125-85)34-104-41(6)89/h23,36,38-39,56-59,61-85H,22,24-35H2,1-21H3/t36-,38-,39-,56-,57+,58-,59-,61-,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+,72+,73-,74-,75-,76+,77+,78+,79+,80+,81+,82-,83-,84+,85-,86-,87-/m0/s1
• InChIKey: BOHJEFYJXUNGHX-ZSLGQTSVSA-N
• XLogP: 5.36
• TPSA: 496.03 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.89
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate (CID 10887798) is [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@@H](C)CCC2=C(C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O[C@@H]9O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]9OC(C)=O)[C@@H](OC(C)=O)[C@H]8OC(C)=O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)CC[C@]6(C)[C@H]5CC[C@@]43C)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is BOHJEFYJXUNGHX-ZSLGQTSVSA-N. The full InChI is InChI=1S/C87H122O41/c1-36(32-106-81-76(117-51(16)99)73(115-49(14)97)68(110-44(9)92)62(123-81)33-103-40(5)88)22-25-60-37(2)65-61(122-60)31-59-57-24-23-55-30-56(26-28-86(55,20)58(57)27-29-87(59,65)21)121-84-80(128-83-77(118-52(17)100)71(113-47(12)95)66(38(3)107-83)109-43(8)91)75(70(112-46(11)94)64(124-84)35-105-42(7)90)127-82-78(119-53(18)101)72(114-48(13)96)67(39(4)108-82)126-85-79(120-54(19)102)74(116-50(15)98)69(111-45(10)93)63(125-85)34-104-41(6)89/h23,36,38-39,56-59,61-85H,22,24-35H2,1-21H3/t36-,38-,39-,56-,57+,58-,59-,61-,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+,72+,73-,74-,75-,76+,77+,78+,79+,80+,81+,82-,83-,84+,85-,86-,87-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 1823.89 g/mol, XLogP of 5.36, 32 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10887798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).