3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid

C51H80O22 — CID 42621103

About 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid

3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid (PubChem CID 42621103) has the molecular formula C51H80O22 and a molecular weight of 1045.18 g/mol. Its IUPAC name is 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid
• PubChem CID: 42621103
• Molecular Formula: C51H80O22
• Molecular Weight: 1045.18 g/mol
• Exact Mass: 1044.51
• IUPAC Name: 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid
• SMILES: CC1OC(OC2C(O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)C6C(C[C@@H]54)O[C@]4(CCC(COC(=O)CC(C)(O)CC(=O)O)CO4)C6C)C3)OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C51H80O22/c1-22-35-30(73-51(22)13-8-24(21-66-51)20-65-34(56)17-48(3,64)16-33(54)55)15-29-27-7-6-25-14-26(9-11-49(25,4)28(27)10-12-50(29,35)5)68-47-44(72-45-40(61)38(59)36(57)23(2)67-45)42(63)43(32(19-53)70-47)71-46-41(62)39(60)37(58)31(18-52)69-46/h6,22-24,26-32,35-47,52-53,57-64H,7-21H2,1-5H3,(H,54,55)/t22?,23?,24?,26-,27+,28-,29-,30?,31?,32?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49-,50-,51+/m0/s1
• InChIKey: UZZHFFXHJXQVRT-VVRMAXPASA-N
• XLogP: -0.65
• TPSA: 339.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.18
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid (CID 42621103) is 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid is CC1OC(OC2C(O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)C6C(C[C@@H]54)O[C@]4(CCC(COC(=O)CC(C)(O)CC(=O)O)CO4)C6C)C3)OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O.

What is the InChIKey of 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid?

The InChIKey is UZZHFFXHJXQVRT-VVRMAXPASA-N. The full InChI is InChI=1S/C51H80O22/c1-22-35-30(73-51(22)13-8-24(21-66-51)20-65-34(56)17-48(3,64)16-33(54)55)15-29-27-7-6-25-14-26(9-11-49(25,4)28(27)10-12-50(29,35)5)68-47-44(72-45-40(61)38(59)36(57)23(2)67-45)42(63)43(32(19-53)70-47)71-46-41(62)39(60)37(58)31(18-52)69-46/h6,22-24,26-32,35-47,52-53,57-64H,7-21H2,1-5H3,(H,54,55)/t22?,23?,24?,26-,27+,28-,29-,30?,31?,32?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49-,50-,51+/m0/s1.

What are the key properties of 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid?

3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid has a molecular weight of 1045.18 g/mol, XLogP of -0.65, 14 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-5-[[(1S,2S,6R,9S,12S,13R,16S)-16-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 42621103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).