[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate

C25H36O6 — CID 125031372

IUPAC[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@H](C[C@@H]4O[C@@]42C1)[C@@H]1CC[C@H](C(C)=O)[C@]1(C)C[C@H]3OC(C)=O
InChIInChI=1S/C25H36O6/c1-13(26)18-6-7-19-17-10-21-25(31-21)11-16(29-14(2)27)8-9-24(25,5)22(17)20(30-15(3)28)12-23(18,19)4/h16-22H,6-12H2,1-5H3/t16-,17-,18-,19+,20-,21+,22-,23+,24-,25+/m1/s1
InChIKeyNYTQPMDIIMFGFG-HKEVZIEISA-N
MW432.56 g/mol
LogP3.84
Rot. Bonds3

About [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate

[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate (PubChem CID 125031372) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
PubChem CID125031372
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@H](C[C@@H]4O[C@@]42C1)[C@@H]1CC[C@H](C(C)=O)[C@]1(C)C[C@H]3OC(C)=O
InChIInChI=1S/C25H36O6/c1-13(26)18-6-7-19-17-10-21-25(31-21)11-16(29-14(2)27)8-9-24(25,5)22(17)20(30-15(3)28)12-23(18,19)4/h16-22H,6-12H2,1-5H3/t16-,17-,18-,19+,20-,21+,22-,23+,24-,25+/m1/s1
InChIKeyNYTQPMDIIMFGFG-HKEVZIEISA-N
XLogP3.84
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[(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
[(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
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(1S,2R,6S,8S,11S,12S,15S,16S,18R)-15-acetyl-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-18-yl] acetate
CID 99600269
(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
CID 3338600
[(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
[(1S,2R,5S,7R,9S,11S,12S,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 10160744
[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
[(1S,2R,11S,12S,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 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,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 125032120
[(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
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The IUPAC name of [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate (CID 125031372) is [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@H](C[C@@H]4O[C@@]42C1)[C@@H]1CC[C@H](C(C)=O)[C@]1(C)C[C@H]3OC(C)=O.
What is the InChIKey of [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
The InChIKey is NYTQPMDIIMFGFG-HKEVZIEISA-N. The full InChI is InChI=1S/C25H36O6/c1-13(26)18-6-7-19-17-10-21-25(31-21)11-16(29-14(2)27)8-9-24(25,5)22(17)20(30-15(3)28)12-23(18,19)4/h16-22H,6-12H2,1-5H3/t16-,17-,18-,19+,20-,21+,22-,23+,24-,25+/m1/s1.
What are the key properties of [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate?
[(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate has a molecular weight of 432.56 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,9S,11R,12S,15S,16R,18R)-15-acetyl-18-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate is sourced from PubChem (CID 125031372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).