ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate

C31H40O12 — CID 23624675

IUPACethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate
SMILESCCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@](C)(O)[C@@H]5[C@H]6OC(=O)[C@](C)(O)[C@H]6O[C@@](O1)(C(=O)[C@@H]3[C@@H](O)C2)[C@@H]54
InChIInChI=1S/C31H40O12/c1-7-39-17(33)11-16-13-12-30-9-8-27(4)21-19(28(5,37)24(27)35)20-23(29(6,38)25(36)40-20)42-31(21,43-30)22(34)18(30)15(32)10-14(13)26(2,3)41-16/h15-16,18-21,23,32,37-38H,7-12H2,1-6H3/t15-,16+,18-,19+,20+,21-,23-,27-,28+,29+,30-,31-/m0/s1
InChIKeyIYOVQLMPUGEZEG-YRIQMXDCSA-N
MW604.65 g/mol
LogP0.66
Rot. Bonds3

About ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate

ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate (PubChem CID 23624675) has the molecular formula C31H40O12 and a molecular weight of 604.65 g/mol. Its IUPAC name is ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate
PubChem CID23624675
Molecular FormulaC31H40O12
Molecular Weight604.65 g/mol
Exact Mass604.25
IUPAC Nameethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate
SMILESCCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@](C)(O)[C@@H]5[C@H]6OC(=O)[C@](C)(O)[C@H]6O[C@@](O1)(C(=O)[C@@H]3[C@@H](O)C2)[C@@H]54
InChIInChI=1S/C31H40O12/c1-7-39-17(33)11-16-13-12-30-9-8-27(4)21-19(28(5,37)24(27)35)20-23(29(6,38)25(36)40-20)42-31(21,43-30)22(34)18(30)15(32)10-14(13)26(2,3)41-16/h15-16,18-21,23,32,37-38H,7-12H2,1-6H3/t15-,16+,18-,19+,20+,21-,23-,27-,28+,29+,30-,31-/m0/s1
InChIKeyIYOVQLMPUGEZEG-YRIQMXDCSA-N
XLogP0.66
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate (CID 23624675) is ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate is CCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@](C)(O)[C@@H]5[C@H]6OC(=O)[C@](C)(O)[C@H]6O[C@@](O1)(C(=O)[C@@H]3[C@@H](O)C2)[C@@H]54.
What is the InChIKey of ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate?
The InChIKey is IYOVQLMPUGEZEG-YRIQMXDCSA-N. The full InChI is InChI=1S/C31H40O12/c1-7-39-17(33)11-16-13-12-30-9-8-27(4)21-19(28(5,37)24(27)35)20-23(29(6,38)25(36)40-20)42-31(21,43-30)22(34)18(30)15(32)10-14(13)26(2,3)41-16/h15-16,18-21,23,32,37-38H,7-12H2,1-6H3/t15-,16+,18-,19+,20+,21-,23-,27-,28+,29+,30-,31-/m0/s1.
What are the key properties of ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate?
ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate has a molecular weight of 604.65 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S,4R,7R,8S,9R,11S,14S,17R,22S,23R,26S)-4,9,22-trihydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl]acetate is sourced from PubChem (CID 23624675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).