ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate

C28H46O7 — CID 57360752

IUPACethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C28H46O7/c1-8-35-28(33)18(3)14-17(2)24(29)20(5)26(31)22(7)27(32)21(6)25(30)19(4)15-34-16-23-12-10-9-11-13-23/h9-14,17,19-22,24-27,29-32H,8,15-16H2,1-7H3/t17-,19+,20+,21+,22-,24-,25+,26+,27+/m0/s1
InChIKeyFIAOMBHYBNEREZ-RKEUVAMCSA-N
MW494.67 g/mol
LogP3.34
Rot. Bonds15

About ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate

ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate (PubChem CID 57360752) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate.

Molecular Properties

Compound Nameethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
PubChem CID57360752
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Nameethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C28H46O7/c1-8-35-28(33)18(3)14-17(2)24(29)20(5)26(31)22(7)27(32)21(6)25(30)19(4)15-34-16-23-12-10-9-11-13-23/h9-14,17,19-22,24-27,29-32H,8,15-16H2,1-7H3/t17-,19+,20+,21+,22-,24-,25+,26+,27+/m0/s1
InChIKeyFIAOMBHYBNEREZ-RKEUVAMCSA-N
XLogP3.34
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate?
The IUPAC name of ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate (CID 57360752) is ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate.
What is the SMILES notation for ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate?
The canonical SMILES for ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate is CCOC(=O)C(C)=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate?
The InChIKey is FIAOMBHYBNEREZ-RKEUVAMCSA-N. The full InChI is InChI=1S/C28H46O7/c1-8-35-28(33)18(3)14-17(2)24(29)20(5)26(31)22(7)27(32)21(6)25(30)19(4)15-34-16-23-12-10-9-11-13-23/h9-14,17,19-22,24-27,29-32H,8,15-16H2,1-7H3/t17-,19+,20+,21+,22-,24-,25+,26+,27+/m0/s1.
What are the key properties of ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate?
ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate has a molecular weight of 494.67 g/mol, XLogP of 3.34, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate is sourced from PubChem (CID 57360752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).