(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol

C34H56O9 — CID 129189748

About (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol

(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol (PubChem CID 129189748) has the molecular formula C34H56O9 and a molecular weight of 608.81 g/mol. Its IUPAC name is (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol.

Molecular Properties

• Compound Name: (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol
• PubChem CID: 129189748
• Molecular Formula: C34H56O9
• Molecular Weight: 608.81 g/mol
• Exact Mass: 608.39
• IUPAC Name: (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol
• SMILES: CC1C[C@]2(C)[C@@H](CO)CC[C@]2(O)C2CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](C)[C@H]5OC(C)(C)O[C@@H]45)C[C@H]4OC(C)(C)OC[C@]43C12
• InChI: InChI=1S/C34H56O9/c1-18-14-31(8)21(16-35)9-12-34(31,37)23-10-11-32(36)15-22(13-24-33(32,25(18)23)17-38-29(4,5)41-24)40-28-27-26(19(2)20(3)39-28)42-30(6,7)43-27/h18-28,35-37H,9-17H2,1-8H3/t18?,19-,20-,21+,22-,23?,24+,25?,26+,27+,28-,31+,32-,33+,34-/m0/s1
• InChIKey: OLTVFXNEDDFNPM-LZUBJTHTSA-N
• XLogP: 4.14
• TPSA: 116.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.81
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol?

The IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol (CID 129189748) is (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol.

What is the SMILES notation for (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol?

The canonical SMILES for (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol is CC1C[C@]2(C)[C@@H](CO)CC[C@]2(O)C2CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](C)[C@H]5OC(C)(C)O[C@@H]45)C[C@H]4OC(C)(C)OC[C@]43C12.

What is the InChIKey of (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol?

The InChIKey is OLTVFXNEDDFNPM-LZUBJTHTSA-N. The full InChI is InChI=1S/C34H56O9/c1-18-14-31(8)21(16-35)9-12-34(31,37)23-10-11-32(36)15-22(13-24-33(32,25(18)23)17-38-29(4,5)41-24)40-28-27-26(19(2)20(3)39-28)42-30(6,7)43-27/h18-28,35-37H,9-17H2,1-8H3/t18?,19-,20-,21+,22-,23?,24+,25?,26+,27+,28-,31+,32-,33+,34-/m0/s1.

What are the key properties of (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol?

(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol has a molecular weight of 608.81 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(hydroxymethyl)-3,5,19,19-tetramethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol is sourced from PubChem (CID 129189748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).