[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate

C37H58O10 — CID 102214656

About [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate

[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate (PubChem CID 102214656) has the molecular formula C37H58O10 and a molecular weight of 662.86 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate
• PubChem CID: 102214656
• Molecular Formula: C37H58O10
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.40
• IUPAC Name: [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate
• SMILES: CC(=O)OC1[C@H]2C[C@@H](C)[C@H]3[C@](O2)(OC1(C)C)[C@H](O)[C@@]1(C)[C@@H]2CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]25CC[C@]31C
• InChI: InChI=1S/C37H58O10/c1-18-15-21-28(44-19(2)38)32(5,6)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28?,29+,30-,33-,34-,35-,36+,37+/m1/s1
• InChIKey: TWFVBWUFOFPXEY-VIJWCSMUSA-N
• XLogP: 3.69
• TPSA: 144.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate?

The IUPAC name of [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate (CID 102214656) is [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate.

What is the SMILES notation for [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate?

The canonical SMILES for [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate is CC(=O)OC1[C@H]2C[C@@H](C)[C@H]3[C@](O2)(OC1(C)C)[C@H](O)[C@@]1(C)[C@@H]2CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]25CC[C@]31C.

What is the InChIKey of [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate?

The InChIKey is TWFVBWUFOFPXEY-VIJWCSMUSA-N. The full InChI is InChI=1S/C37H58O10/c1-18-15-21-28(44-19(2)38)32(5,6)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28?,29+,30-,33-,34-,35-,36+,37+/m1/s1.

What are the key properties of [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate?

[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate has a molecular weight of 662.86 g/mol, XLogP of 3.69, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl] acetate is sourced from PubChem (CID 102214656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).