tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate

C28H32O10 — CID 125036003

IUPACtetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)C23CCC45CC=CC4(C=CC5)CCC12[C@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC
InChIInChI=1S/C28H32O10/c1-35-21(31)15-19(29)16(22(32)36-2)28-14-12-26-9-5-7-25(26,8-6-10-26)11-13-27(15,28)17(23(33)37-3)20(30)18(28)24(34)38-4/h5-8,15-18H,9-14H2,1-4H3/t15-,16-,17-,18+,25?,26?,27?,28?/m0/s1
InChIKeySSECTZNMULKWOP-HNVBHWANSA-N
MW528.55 g/mol
LogP1.75
Rot. Bonds4

About tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate

tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate (PubChem CID 125036003) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate
PubChem CID125036003
Molecular FormulaC28H32O10
Molecular Weight528.55 g/mol
Exact Mass528.20
IUPAC Nametetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)C23CCC45CC=CC4(C=CC5)CCC12[C@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC
InChIInChI=1S/C28H32O10/c1-35-21(31)15-19(29)16(22(32)36-2)28-14-12-26-9-5-7-25(26,8-6-10-26)11-13-27(15,28)17(23(33)37-3)20(30)18(28)24(34)38-4/h5-8,15-18H,9-14H2,1-4H3/t15-,16-,17-,18+,25?,26?,27?,28?/m0/s1
InChIKeySSECTZNMULKWOP-HNVBHWANSA-N
XLogP1.75
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate?
The IUPAC name of tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate (CID 125036003) is tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate.
What is the SMILES notation for tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate?
The canonical SMILES for tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate is COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)C23CCC45CC=CC4(C=CC5)CCC12[C@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC.
What is the InChIKey of tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate?
The InChIKey is SSECTZNMULKWOP-HNVBHWANSA-N. The full InChI is InChI=1S/C28H32O10/c1-35-21(31)15-19(29)16(22(32)36-2)28-14-12-26-9-5-7-25(26,8-6-10-26)11-13-27(15,28)17(23(33)37-3)20(30)18(28)24(34)38-4/h5-8,15-18H,9-14H2,1-4H3/t15-,16-,17-,18+,25?,26?,27?,28?/m0/s1.
What are the key properties of tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate?
tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate has a molecular weight of 528.55 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (5S,7S,18S,20R)-6,19-dioxopentacyclo[9.3.3.34,8.01,11.04,8]icosa-12,16-diene-5,7,18,20-tetracarboxylate is sourced from PubChem (CID 125036003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).