methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate

C27H32O10 — CID 56776303

About methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate

methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate (PubChem CID 56776303) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate
• PubChem CID: 56776303
• Molecular Formula: C27H32O10
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate
• SMILES: COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@@]3(O)C(C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C
• InChI: InChI=1S/C27H32O10/c1-22-11-25(33)18(15(29)19(22)31)27-13(24(25,3)17(22)16(30)21(32)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)37-27/h6,8,10,13,16-20,30-31,33H,5,7,9,11H2,1-4H3/t13?,16-,17-,18?,19+,20-,22-,23-,24+,25+,26-,27-/m0/s1
• InChIKey: SZIDPCXTWHHMAY-BUDORIIMSA-N
• XLogP: 1.06
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate?

The IUPAC name of methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate (CID 56776303) is methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate.

What is the SMILES notation for methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate?

The canonical SMILES for methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@@]3(O)C(C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C.

What is the InChIKey of methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate?

The InChIKey is SZIDPCXTWHHMAY-BUDORIIMSA-N. The full InChI is InChI=1S/C27H32O10/c1-22-11-25(33)18(15(29)19(22)31)27-13(24(25,3)17(22)16(30)21(32)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)37-27/h6,8,10,13,16-20,30-31,33H,5,7,9,11H2,1-4H3/t13?,16-,17-,18?,19+,20-,22-,23-,24+,25+,26-,27-/m0/s1.

What are the key properties of methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate?

methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate has a molecular weight of 516.54 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate is sourced from PubChem (CID 56776303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).