[2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

C44H72O14 — CID 161483647

About [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

[2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 161483647) has the molecular formula C44H72O14 and a molecular weight of 825.05 g/mol. Its IUPAC name is [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• PubChem CID: 161483647
• Molecular Formula: C44H72O14
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.49
• IUPAC Name: [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• SMILES: CC(=O)OC1C(O[C@H]2CCC34CC35CC[C@]3(C)C(C6(C)CCC(C(C)(C)C)O6)[C@@H](O)C[C@@]3(C)C5C[C@H](OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)OCC(O)C1O
• InChI: InChI=1S/C44H72O14/c1-21(46)54-33-29(49)23(48)19-53-37(33)57-28-11-13-44-20-43(44)15-14-40(7)34(42(9)12-10-27(58-42)38(2,3)4)22(47)17-41(40,8)26(43)16-24(35(44)39(28,5)6)55-36-32(52)31(51)30(50)25(18-45)56-36/h22-37,45,47-52H,10-20H2,1-9H3/t22-,23?,24-,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,40+,41-,42?,43?,44?/m0/s1
• InChIKey: RHCRYFPVDNMJNI-SORBFVMISA-N
• XLogP: 2.57
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The IUPAC name of [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 161483647) is [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

What is the SMILES notation for [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The canonical SMILES for [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)OC1C(O[C@H]2CCC34CC35CC[C@]3(C)C(C6(C)CCC(C(C)(C)C)O6)[C@@H](O)C[C@@]3(C)C5C[C@H](OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)OCC(O)C1O.

What is the InChIKey of [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The InChIKey is RHCRYFPVDNMJNI-SORBFVMISA-N. The full InChI is InChI=1S/C44H72O14/c1-21(46)54-33-29(49)23(48)19-53-37(33)57-28-11-13-44-20-43(44)15-14-40(7)34(42(9)12-10-27(58-42)38(2,3)4)22(47)17-41(40,8)26(43)16-24(35(44)39(28,5)6)55-36-32(52)31(51)30(50)25(18-45)56-36/h22-37,45,47-52H,10-20H2,1-9H3/t22-,23?,24-,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,40+,41-,42?,43?,44?/m0/s1.

What are the key properties of [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

[2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 825.05 g/mol, XLogP of 2.57, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6S,9S,12S,14S,16R)-15-(5-tert-butyl-2-methyloxolan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 161483647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).