(4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol

C33H52O7 — CID 163873506

About (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol

(4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol (PubChem CID 163873506) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol.

Molecular Properties

• Compound Name: (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol
• PubChem CID: 163873506
• Molecular Formula: C33H52O7
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.37
• IUPAC Name: (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol
• SMILES: CC(C)(O)[C@H]1OC23CC4[C@@H]5CCC6C(C)(C)[C@@H](O[C@H]7C[C@@H](O)C(O)CO7)CC[C@@]67C[C@@]57CC[C@]4(C)C2CC[C@H]1O3
• InChI: InChI=1S/C33H52O7/c1-28(2)23-8-6-18-19-15-33-24(9-7-22(39-33)27(40-33)29(3,4)36)30(19,5)12-13-31(18)17-32(23,31)11-10-25(28)38-26-14-20(34)21(35)16-37-26/h18-27,34-36H,6-17H2,1-5H3/t18-,19?,20+,21?,22+,23?,24?,25-,26-,27-,30-,31-,32+,33?/m0/s1
• InChIKey: PMWZYSWLMBXCCD-LILLDDGUSA-N
• XLogP: 4.54
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol?

The IUPAC name of (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol (CID 163873506) is (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol.

What is the SMILES notation for (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol?

The canonical SMILES for (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol is CC(C)(O)[C@H]1OC23CC4[C@@H]5CCC6C(C)(C)[C@@H](O[C@H]7C[C@@H](O)C(O)CO7)CC[C@@]67C[C@@]57CC[C@]4(C)C2CC[C@H]1O3.

What is the InChIKey of (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol?

The InChIKey is PMWZYSWLMBXCCD-LILLDDGUSA-N. The full InChI is InChI=1S/C33H52O7/c1-28(2)23-8-6-18-19-15-33-24(9-7-22(39-33)27(40-33)29(3,4)36)30(19,5)12-13-31(18)17-32(23,31)11-10-25(28)38-26-14-20(34)21(35)16-37-26/h18-27,34-36H,6-17H2,1-5H3/t18-,19?,20+,21?,22+,23?,24?,25-,26-,27-,30-,31-,32+,33?/m0/s1.

What are the key properties of (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol?

(4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol has a molecular weight of 560.77 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-6-[[(4S,9S,12R,14S,17S,21R,22S)-22-(2-hydroxypropan-2-yl)-8,8,17-trimethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4-diol is sourced from PubChem (CID 163873506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).