methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate

C28H40O5 — CID 10434219

IUPACmethyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1[C@]3(C)C[C@@H](O)C4C(C)(C)CC[C@@H](O)[C@]4(C)C3CC[C@]1(C)O2
InChIInChI=1S/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20?,21?,22-,23?,26-,27+,28+/m1/s1
InChIKeyNQNQLGPYASRQND-AGJVNAMPSA-N
MW456.62 g/mol
LogP4.77
Rot. Bonds1

About methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate

methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate (PubChem CID 10434219) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate
PubChem CID10434219
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Namemethyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1[C@]3(C)C[C@@H](O)C4C(C)(C)CC[C@@H](O)[C@]4(C)C3CC[C@]1(C)O2
InChIInChI=1S/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20?,21?,22-,23?,26-,27+,28+/m1/s1
InChIKeyNQNQLGPYASRQND-AGJVNAMPSA-N
XLogP4.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate?
The IUPAC name of methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate (CID 10434219) is methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate.
What is the SMILES notation for methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate?
The canonical SMILES for methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate is COC(=O)c1ccc2c(c1)CC1[C@]3(C)C[C@@H](O)C4C(C)(C)CC[C@@H](O)[C@]4(C)C3CC[C@]1(C)O2.
What is the InChIKey of methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate?
The InChIKey is NQNQLGPYASRQND-AGJVNAMPSA-N. The full InChI is InChI=1S/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20?,21?,22-,23?,26-,27+,28+/m1/s1.
What are the key properties of methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate?
methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate has a molecular weight of 456.62 g/mol, XLogP of 4.77, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate is sourced from PubChem (CID 10434219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).