(2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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

C32H44O7 — CID 10674014

IUPAC(2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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]2CC[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/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21+,23+,24-,25-,26-,29-,30+,31-,32+/m1/s1
InChIKeyFILHRDIXAYLUHH-XTURJDPMSA-N
MW540.70 g/mol
LogP5.66
Rot. Bonds5

About (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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

(2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 10674014) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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(2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 CID10674014
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name(2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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]2CC[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/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21+,23+,24-,25-,26-,29-,30+,31-,32+/m1/s1
InChIKeyFILHRDIXAYLUHH-XTURJDPMSA-N
XLogP5.66
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 10674014) is (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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]2CC[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 (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 FILHRDIXAYLUHH-XTURJDPMSA-N. The full InChI is InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21+,23+,24-,25-,26-,29-,30+,31-,32+/m1/s1.
What are the key properties of (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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?
(2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 540.70 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,7R,8S,9S,12R,13R,16R,17S,18R)-16-acetyloxy-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 10674014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).