2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C45H74O18 — CID 89104555

About 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89104555) has the molecular formula C45H74O18 and a molecular weight of 903.07 g/mol. Its IUPAC name is 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 89104555
• Molecular Formula: C45H74O18
• Molecular Weight: 903.07 g/mol
• Exact Mass: 902.49
• IUPAC Name: 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C1C(CCC(C)COC2C(CO)OC(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CC[C@]5(C)C4CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C45H74O18/c1-19(18-57-39-30(17-48)60-41(56)37(54)36(39)53)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(35(52)33(50)29(16-47)62-43)63-42-38(55)34(51)32(49)28(15-46)61-42/h19,21-43,46-56H,2,5-18H2,1,3-4H3/t19?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-/m0/s1
• InChIKey: LPEJWXAPQVUQQR-MYYZFIEESA-N
• XLogP: -1.18
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.07
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89104555) is 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1C(CCC(C)COC2C(CO)OC(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CC[C@]5(C)C4CC[C@]3(C)[C@@H]12.

What is the InChIKey of 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LPEJWXAPQVUQQR-MYYZFIEESA-N. The full InChI is InChI=1S/C45H74O18/c1-19(18-57-39-30(17-48)60-41(56)37(54)36(39)53)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(35(52)33(50)29(16-47)62-43)63-42-38(55)34(51)32(49)28(15-46)61-42/h19,21-43,46-56H,2,5-18H2,1,3-4H3/t19?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-/m0/s1.

What are the key properties of 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 903.07 g/mol, XLogP of -1.18, 13 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(8S,9S,13S)-9,13-dimethyl-7-methylidene-6-[3-methyl-4-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89104555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).