(2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid

C32H44O8 — CID 10602877

IUPAC(2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]4[C@H](C[C@]32C)OC(=O)[C@@H]4CC(=O)C=C(C)C)[C@]1(C)C(=O)O
InChIInChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1
InChIKeyPGGDNFLHYMDIRS-QYWQWFLASA-N
MW556.70 g/mol
LogP4.64
Rot. Bonds5

About (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid

(2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid (PubChem CID 10602877) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid
PubChem CID10602877
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name(2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]4[C@H](C[C@]32C)OC(=O)[C@@H]4CC(=O)C=C(C)C)[C@]1(C)C(=O)O
InChIInChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1
InChIKeyPGGDNFLHYMDIRS-QYWQWFLASA-N
XLogP4.64
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid?
The IUPAC name of (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid (CID 10602877) is (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid.
What is the SMILES notation for (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid?
The canonical SMILES for (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2C[C@H](O)[C@@]2(C)[C@H]4[C@H](C[C@]32C)OC(=O)[C@@H]4CC(=O)C=C(C)C)[C@]1(C)C(=O)O.
What is the InChIKey of (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid?
The InChIKey is PGGDNFLHYMDIRS-QYWQWFLASA-N. The full InChI is InChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1.
What are the key properties of (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid?
(2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid has a molecular weight of 556.70 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid is sourced from PubChem (CID 10602877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).