2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

C40H66O13 — CID 45033581

About 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 45033581) has the molecular formula C40H66O13 and a molecular weight of 754.96 g/mol. Its IUPAC name is 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 45033581
• Molecular Formula: C40H66O13
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.45
• IUPAC Name: 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)(O)C1CCC(C)(C2[C@@H](O)C[C@@]3(C)C4C[C@H](OC5OCC(O)C(O)C5O)C5C(C)(C)[C@@H](OC6OCC(O)C(O)C6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
• InChI: InChI=1S/C40H66O13/c1-34(2)24(52-33-29(47)27(45)21(43)17-50-33)9-11-40-18-39(40)13-12-36(5)30(38(7)10-8-25(53-38)35(3,4)48)19(41)15-37(36,6)23(39)14-22(31(34)40)51-32-28(46)26(44)20(42)16-49-32/h19-33,41-48H,8-18H2,1-7H3/t19-,20?,21?,22-,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,36+,37-,38?,39-,40+/m0/s1
• InChIKey: NPKUPKNGMRUMDI-UVOQCQBDSA-N
• XLogP: 1.36
• TPSA: 207.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 45033581) is 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The canonical SMILES for 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is CC(C)(O)C1CCC(C)(C2[C@@H](O)C[C@@]3(C)C4C[C@H](OC5OCC(O)C(O)C5O)C5C(C)(C)[C@@H](OC6OCC(O)C(O)C6O)CC[C@@]56C[C@@]46CC[C@]23C)O1.

What is the InChIKey of 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The InChIKey is NPKUPKNGMRUMDI-UVOQCQBDSA-N. The full InChI is InChI=1S/C40H66O13/c1-34(2)24(52-33-29(47)27(45)21(43)17-50-33)9-11-40-18-39(40)13-12-36(5)30(38(7)10-8-25(53-38)35(3,4)48)19(41)15-37(36,6)23(39)14-22(31(34)40)51-32-28(46)26(44)20(42)16-49-32/h19-33,41-48H,8-18H2,1-7H3/t19-,20?,21?,22-,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,36+,37-,38?,39-,40+/m0/s1.

What are the key properties of 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 754.96 g/mol, XLogP of 1.36, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3R,6S,9S,12S,14S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 45033581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).