methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate

C41H62O8 — CID 24762830

IUPACmethyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1C[C@H](O)[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]12
InChIInChI=1S/C41H62O8/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8)37(49-40)15-16-39(7)36(48-39)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)47-9/h17,23-24,26,28,30-31,35-37,45H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,30-,31+,35-,36+,37+,39-,40-,41-/m0/s1
InChIKeyNAINEJISFQGSGR-CGYFNPQMSA-N
MW682.94 g/mol
LogP7.29
Rot. Bonds2

About methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate

methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate (PubChem CID 24762830) has the molecular formula C41H62O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate
PubChem CID24762830
Molecular FormulaC41H62O8
Molecular Weight682.94 g/mol
Exact Mass682.44
IUPAC Namemethyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1C[C@H](O)[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]12
InChIInChI=1S/C41H62O8/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8)37(49-40)15-16-39(7)36(48-39)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)47-9/h17,23-24,26,28,30-31,35-37,45H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,30-,31+,35-,36+,37+,39-,40-,41-/m0/s1
InChIKeyNAINEJISFQGSGR-CGYFNPQMSA-N
XLogP7.29
TPSA122.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate?
The IUPAC name of methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate (CID 24762830) is methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate is COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1C[C@H](O)[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]12.
What is the InChIKey of methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate?
The InChIKey is NAINEJISFQGSGR-CGYFNPQMSA-N. The full InChI is InChI=1S/C41H62O8/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8)37(49-40)15-16-39(7)36(48-39)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)47-9/h17,23-24,26,28,30-31,35-37,45H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,30-,31+,35-,36+,37+,39-,40-,41-/m0/s1.
What are the key properties of methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate?
methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate has a molecular weight of 682.94 g/mol, XLogP of 7.29, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S,8R,12S,15S,20S,21S,23R,26S,28R,31E)-20-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-propan-2-yl-22,27-dioxapentacyclo[16.14.0.02,15.021,23.026,28]dotriaconta-17,31-diene-2-carboxylate is sourced from PubChem (CID 24762830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).