methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate

C41H62O8 — CID 11331392

IUPACmethyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-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)=C1[C@@H]3C[C@@](C)(O)[C@H](CC[C@@H](C)C(=O)CC/C(C)=C/[C@H]12)O3
InChIInChI=1S/C41H62O8/c1-23(2)29-20-33(43)26(5)12-10-11-24(3)18-34(44)30-19-28(7)38-31(41(30,21-35(29)45)39(46)48-9)17-25(4)13-15-32(42)27(6)14-16-37-40(8,47)22-36(38)49-37/h17,23-24,26-27,29-31,36-37,47H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,27-,29-,30+,31-,36+,37+,40-,41+/m1/s1
InChIKeyNQULTQJDLAINFX-UHZFFCOISA-N
MW682.94 g/mol
LogP7.34
Rot. Bonds2

About methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate

methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate (PubChem CID 11331392) has the molecular formula C41H62O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate
PubChem CID11331392
Molecular FormulaC41H62O8
Molecular Weight682.94 g/mol
Exact Mass682.44
IUPAC Namemethyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-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)=C1[C@@H]3C[C@@](C)(O)[C@H](CC[C@@H](C)C(=O)CC/C(C)=C/[C@H]12)O3
InChIInChI=1S/C41H62O8/c1-23(2)29-20-33(43)26(5)12-10-11-24(3)18-34(44)30-19-28(7)38-31(41(30,21-35(29)45)39(46)48-9)17-25(4)13-15-32(42)27(6)14-16-37-40(8,47)22-36(38)49-37/h17,23-24,26-27,29-31,36-37,47H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,27-,29-,30+,31-,36+,37+,40-,41+/m1/s1
InChIKeyNQULTQJDLAINFX-UHZFFCOISA-N
XLogP7.34
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate with MolForge

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Related Compounds

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[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,26Z)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,26-pentaen-21-yl] acetate
CID 155515635
[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27S)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23-tetraen-21-yl] acetate
CID 155528435
[(1S,2S,3E,7S,8R,18R,19R,20R,21S,23E,27E)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate
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[(1S,2S,3Z,7S,8R,18R,19R,20R,21S,23E,27Z)-7-hydroxy-4,8,16,23,27-pentamethyl-29,31,33-trioxo-20-propan-2-yl-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate?
The IUPAC name of methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate (CID 11331392) is methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate.
What is the SMILES notation for methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate?
The canonical SMILES for methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-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)=C1[C@@H]3C[C@@](C)(O)[C@H](CC[C@@H](C)C(=O)CC/C(C)=C/[C@H]12)O3.
What is the InChIKey of methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate?
The InChIKey is NQULTQJDLAINFX-UHZFFCOISA-N. The full InChI is InChI=1S/C41H62O8/c1-23(2)29-20-33(43)26(5)12-10-11-24(3)18-34(44)30-19-28(7)38-31(41(30,21-35(29)45)39(46)48-9)17-25(4)13-15-32(42)27(6)14-16-37-40(8,47)22-36(38)49-37/h17,23-24,26-27,29-31,36-37,47H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,27-,29-,30+,31-,36+,37+,40-,41+/m1/s1.
What are the key properties of methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate?
methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate has a molecular weight of 682.94 g/mol, XLogP of 7.34, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,8R,12S,15R,18R,19R,20E,25R,28S,29R)-29-hydroxy-3,8,12,21,25,29-hexamethyl-6,13,16,24-tetraoxo-15-propan-2-yl-31-oxatetracyclo[26.2.1.02,19.05,18]hentriaconta-2,20-diene-18-carboxylate is sourced from PubChem (CID 11331392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).