2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid

C32H40O14 — CID 54686937

About 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid

2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid (PubChem CID 54686937) has the molecular formula C32H40O14 and a molecular weight of 648.66 g/mol. Its IUPAC name is 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid
• PubChem CID: 54686937
• Molecular Formula: C32H40O14
• Molecular Weight: 648.66 g/mol
• Exact Mass: 648.24
• IUPAC Name: 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid
• SMILES: CC(C)C(O)=C1C(=O)O[C@@H](c2ccoc2)[C@]2(C)C(O)[C@@H](O)[C@@]34OC5(C)OC67CC(C)(C(O)[C@]6(O)[C@@H](O)[C@]3(O5)C12)[C@H](CC(=O)O)[C@]74C
• InChI: InChI=1S/C32H40O14/c1-12(2)17(35)16-18-26(4,21(43-22(16)38)13-7-8-42-10-13)19(36)20(37)32-27(5)14(9-15(33)34)25(3)11-29(27)30(41,23(25)39)24(40)31(18,32)45-28(6,44-29)46-32/h7-8,10,12,14,18-21,23-24,35-37,39-41H,9,11H2,1-6H3,(H,33,34)/t14-,18?,19?,20+,21-,23?,24+,25?,26-,27+,28?,29?,30-,31+,32-/m0/s1
• InChIKey: FLRUCNJMPLRHQE-XRHRQADMSA-N
• XLogP: 0.66
• TPSA: 225.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid?

The IUPAC name of 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid (CID 54686937) is 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid.

What is the SMILES notation for 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid?

The canonical SMILES for 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid is CC(C)C(O)=C1C(=O)O[C@@H](c2ccoc2)[C@]2(C)C(O)[C@@H](O)[C@@]34OC5(C)OC67CC(C)(C(O)[C@]6(O)[C@@H](O)[C@]3(O5)C12)[C@H](CC(=O)O)[C@]74C.

What is the InChIKey of 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid?

The InChIKey is FLRUCNJMPLRHQE-XRHRQADMSA-N. The full InChI is InChI=1S/C32H40O14/c1-12(2)17(35)16-18-26(4,21(43-22(16)38)13-7-8-42-10-13)19(36)20(37)32-27(5)14(9-15(33)34)25(3)11-29(27)30(41,23(25)39)24(40)31(18,32)45-28(6,44-29)46-32/h7-8,10,12,14,18-21,23-24,35-37,39-41H,9,11H2,1-6H3,(H,33,34)/t14-,18?,19?,20+,21-,23?,24+,25?,26-,27+,28?,29?,30-,31+,32-/m0/s1.

What are the key properties of 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid?

2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid has a molecular weight of 648.66 g/mol, XLogP of 0.66, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,6S,7S,9R,10R,15R,16S,19S,20R)-6-(furan-3-yl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl]acetic acid is sourced from PubChem (CID 54686937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).