[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate

C23H32O4 — CID 124900358

IUPAC[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1
InChIInChI=1S/C23H32O4/c1-13(24)17-5-6-18-16-11-20-23(27-20)12-15(26-14(2)25)7-10-22(23,4)19(16)8-9-21(17,18)3/h5,15-16,18-20H,6-12H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+,23-/m0/s1
InChIKeyUYNAMKNNUDDKNG-INGHCSAXSA-N
MW372.51 g/mol
LogP4.22
Rot. Bonds2

About [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate

[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate (PubChem CID 124900358) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
PubChem CID124900358
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1
InChIInChI=1S/C23H32O4/c1-13(24)17-5-6-18-16-11-20-23(27-20)12-15(26-14(2)25)7-10-22(23,4)19(16)8-9-21(17,18)3/h5,15-16,18-20H,6-12H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+,23-/m0/s1
InChIKeyUYNAMKNNUDDKNG-INGHCSAXSA-N
XLogP4.22
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate with MolForge

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Related Compounds

1-[(1S,2R,5S,11S,12S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-15-yl]ethanone
CID 6455395
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(5R,8S,9S,10R,13S,14S)-17-acetyl-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102585181
[(1R,2R,5R,7R,9S,11R,12R,15R,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125034485
[(1S,2R,5S,7S,9R,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162669890
[(1S,2R,5S,7R,9S,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162648258
(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
CID 3338600
[(3S,10R,13S)-17-acetyl-6-(ethoxycarbonylamino)-5-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 23267977
[(1S,2R,3'R,5S,7R,9S,11R,12S,14R,15S,16S)-3'-acetyloxy-2,3',14,16-tetramethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-yl] acetate
CID 95371733
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate?
The IUPAC name of [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate (CID 124900358) is [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate?
The canonical SMILES for [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1.
What is the InChIKey of [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate?
The InChIKey is UYNAMKNNUDDKNG-INGHCSAXSA-N. The full InChI is InChI=1S/C23H32O4/c1-13(24)17-5-6-18-16-11-20-23(27-20)12-15(26-14(2)25)7-10-22(23,4)19(16)8-9-21(17,18)3/h5,15-16,18-20H,6-12H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+,23-/m0/s1.
What are the key properties of [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate?
[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate has a molecular weight of 372.51 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate is sourced from PubChem (CID 124900358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).