methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate

C41H60O9 — CID 45271337

IUPACmethyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C\CC/C(C)=C\C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@@](C)(O3)[C@@H](O)CC/C(C)=C/[C@@H]12
InChIInChI=1S/C41H60O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-36(46)40(8,48)37-15-16-39(7,50-37)35(45)14-13-25(4)17-30(29)41(31,22-34(28)44)38(47)49-9/h12,17-18,23,28,30-31,35-37,45-46,48H,10-11,13-16,19-22H2,1-9H3/b24-18-,25-17+,26-12-/t28-,30-,31+,35-,36-,37+,39+,40-,41-/m0/s1
InChIKeyAPYCNDHUMQUETQ-UZGBYSKVSA-N
MW696.92 g/mol
LogP6.09
Rot. Bonds2

About methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate

methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate (PubChem CID 45271337) has the molecular formula C41H60O9 and a molecular weight of 696.92 g/mol. Its IUPAC name is methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
PubChem CID45271337
Molecular FormulaC41H60O9
Molecular Weight696.92 g/mol
Exact Mass696.42
IUPAC Namemethyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C\CC/C(C)=C\C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@@](C)(O3)[C@@H](O)CC/C(C)=C/[C@@H]12
InChIInChI=1S/C41H60O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-36(46)40(8,48)37-15-16-39(7,50-37)35(45)14-13-25(4)17-30(29)41(31,22-34(28)44)38(47)49-9/h12,17-18,23,28,30-31,35-37,45-46,48H,10-11,13-16,19-22H2,1-9H3/b24-18-,25-17+,26-12-/t28-,30-,31+,35-,36-,37+,39+,40-,41-/m0/s1
InChIKeyAPYCNDHUMQUETQ-UZGBYSKVSA-N
XLogP6.09
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.92
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate?
The IUPAC name of methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate (CID 45271337) is methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate is COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C\CC/C(C)=C\C(=O)[C@H]1CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]3CC[C@@](C)(O3)[C@@H](O)CC/C(C)=C/[C@@H]12.
What is the InChIKey of methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate?
The InChIKey is APYCNDHUMQUETQ-UZGBYSKVSA-N. The full InChI is InChI=1S/C41H60O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-36(46)40(8,48)37-15-16-39(7,50-37)35(45)14-13-25(4)17-30(29)41(31,22-34(28)44)38(47)49-9/h12,17-18,23,28,30-31,35-37,45-46,48H,10-11,13-16,19-22H2,1-9H3/b24-18-,25-17+,26-12-/t28-,30-,31+,35-,36-,37+,39+,40-,41-/m0/s1.
What are the key properties of methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate?
methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate has a molecular weight of 696.92 g/mol, XLogP of 6.09, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,8S,10Z,14E,18S,21S,22S,23E,27S,28R)-2,3,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate is sourced from PubChem (CID 45271337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).