[(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C37H60O11 — CID 162925516

About [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 162925516) has the molecular formula C37H60O11 and a molecular weight of 680.88 g/mol. Its IUPAC name is [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

• Compound Name: [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• PubChem CID: 162925516
• Molecular Formula: C37H60O11
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.41
• IUPAC Name: [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](O)[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@]2(C)[C@@H](O)C[C@]34C[C@]35CC[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@@H]4[C@@]12C
• InChI: InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,33+,34-,35-,36-,37+/m0/s1
• InChIKey: FRLGNHGNKSPOGU-SKRNURLDSA-N
• XLogP: 2.44
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The IUPAC name of [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 162925516) is [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

What is the SMILES notation for [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The canonical SMILES for [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)[C@]2(C)[C@@H](O)C[C@]34C[C@]35CC[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@@H]5CC[C@@H]4[C@@]12C.

What is the InChIKey of [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The InChIKey is FRLGNHGNKSPOGU-SKRNURLDSA-N. The full InChI is InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,33+,34-,35-,36-,37+/m0/s1.

What are the key properties of [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

[(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 680.88 g/mol, XLogP of 2.44, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,6S,8R,11S,12R,13S,14R,15S,16S,17S)-14,17-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 162925516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).