(1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one

C31H52O3 — CID 52951623

IUPAC(1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one
SMILESCC1(C)OC(=O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@]5(C)C(C)(C)CCC[C@]45C)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C31H52O3/c1-25(2)15-10-16-28(6)23-12-11-22-27(5)17-14-24(32)33-26(3,4)21(27)13-18-29(22,7)34-30(23,8)19-20-31(25,28)9/h21-23H,10-20H2,1-9H3/t21-,22+,23+,27-,28+,29+,30+,31-/m0/s1
InChIKeyZOSNTVJOXIRCCT-ISLDYSMMSA-N
MW472.75 g/mol
LogP8.10
Rot. Bonds

About (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one

(1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one (PubChem CID 52951623) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one.

Molecular Properties

Compound Name(1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one
PubChem CID52951623
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name(1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one
SMILESCC1(C)OC(=O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@]5(C)C(C)(C)CCC[C@]45C)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C31H52O3/c1-25(2)15-10-16-28(6)23-12-11-22-27(5)17-14-24(32)33-26(3,4)21(27)13-18-29(22,7)34-30(23,8)19-20-31(25,28)9/h21-23H,10-20H2,1-9H3/t21-,22+,23+,27-,28+,29+,30+,31-/m0/s1
InChIKeyZOSNTVJOXIRCCT-ISLDYSMMSA-N
XLogP8.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one?
The IUPAC name of (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one (CID 52951623) is (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one.
What is the SMILES notation for (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one?
The canonical SMILES for (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one is CC1(C)OC(=O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@]5(C)C(C)(C)CCC[C@]45C)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one?
The InChIKey is ZOSNTVJOXIRCCT-ISLDYSMMSA-N. The full InChI is InChI=1S/C31H52O3/c1-25(2)15-10-16-28(6)23-12-11-22-27(5)17-14-24(32)33-26(3,4)21(27)13-18-29(22,7)34-30(23,8)19-20-31(25,28)9/h21-23H,10-20H2,1-9H3/t21-,22+,23+,27-,28+,29+,30+,31-/m0/s1.
What are the key properties of (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one?
(1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one has a molecular weight of 472.75 g/mol, XLogP of 8.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,11R,12R,15R,16S,22R)-1,3,6,7,7,11,16,21,21-nonamethyl-2,20-dioxapentacyclo[13.9.0.03,12.06,11.016,22]tetracosan-19-one is sourced from PubChem (CID 52951623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).