(4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one

C35H54O12 — CID 102012451

About (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one

(4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one (PubChem CID 102012451) has the molecular formula C35H54O12 and a molecular weight of 672.84 g/mol. Its IUPAC name is (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one
• PubChem CID: 102012451
• Molecular Formula: C35H54O12
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.40
• IUPAC Name: (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one
• SMILES: [2H]C([2H])([2H])C1(C([2H])([2H])[2H])OC[C@]23[C@@H](C[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H]5OC(C)(C)O[C@H]45)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(CO)[C@H]([C@@H]4COC(=O)C4)CC[C@]23O)O1
• InChI: InChI=1S/C35H54O12/c1-18-26(38)27-28(47-31(4,5)46-27)29(43-18)44-20-13-24-34(17-42-30(2,3)45-24)22-6-9-32(16-36)21(19-12-25(37)41-15-19)8-11-35(32,40)23(22)7-10-33(34,39)14-20/h18-24,26-29,36,38-40H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23-,24-,26-,27+,28+,29-,32+,33+,34+,35+/m1/s1/i2D3,3D3
• InChIKey: YLPWKYGVLFWWIZ-SIKAKOPMSA-N
• XLogP: 2.16
• TPSA: 162.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one?

The IUPAC name of (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one (CID 102012451) is (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one.

What is the SMILES notation for (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one?

The canonical SMILES for (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])OC[C@]23[C@@H](C[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H]5OC(C)(C)O[C@H]45)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(CO)[C@H]([C@@H]4COC(=O)C4)CC[C@]23O)O1.

What is the InChIKey of (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one?

The InChIKey is YLPWKYGVLFWWIZ-SIKAKOPMSA-N. The full InChI is InChI=1S/C35H54O12/c1-18-26(38)27-28(47-31(4,5)46-27)29(43-18)44-20-13-24-34(17-42-30(2,3)45-24)22-6-9-32(16-36)21(19-12-25(37)41-15-19)8-11-35(32,40)23(22)7-10-33(34,39)14-20/h18-24,26-29,36,38-40H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23-,24-,26-,27+,28+,29-,32+,33+,34+,35+/m1/s1/i2D3,3D3.

What are the key properties of (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one?

(4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one has a molecular weight of 672.84 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R,2S,5R,6S,9S,10R,13S,15S,17R)-15-[[(3aS,4S,6R,7R,7aS)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-5-(hydroxymethyl)-19,19-bis(trideuteriomethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-6-yl]oxolan-2-one is sourced from PubChem (CID 102012451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).