[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate

C23H34O6 — CID 45100925

IUPAC[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
SMILESC=C1[C@@H](O)[C@]23[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@]12C(OC)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C23H34O6/c1-11-13-6-7-14-22-15(21(3,4)9-8-16(22)25)10-17(29-20(22)27-5)23(14,18(11)26)19(13)28-12(2)24/h13-20,25-26H,1,6-10H2,2-5H3/t13-,14-,15+,16-,17+,18+,19+,20?,22+,23-/m0/s1
InChIKeyKAKXHEGQPGREER-NKSLUNOTSA-N
MW406.52 g/mol
LogP2.42
Rot. Bonds2

About [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate

[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate (PubChem CID 45100925) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
PubChem CID45100925
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
SMILESC=C1[C@@H](O)[C@]23[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@]12C(OC)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C23H34O6/c1-11-13-6-7-14-22-15(21(3,4)9-8-16(22)25)10-17(29-20(22)27-5)23(14,18(11)26)19(13)28-12(2)24/h13-20,25-26H,1,6-10H2,2-5H3/t13-,14-,15+,16-,17+,18+,19+,20?,22+,23-/m0/s1
InChIKeyKAKXHEGQPGREER-NKSLUNOTSA-N
XLogP2.42
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate with MolForge

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Related Compounds

[(1S,2R,5S,7R,8R,9R,11R,15S,16S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 102160066
(1S,2S,5S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 102371731
(1S,2S,3S,5S,8S,9S,11R,15R,16R,18R)-3,15,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 98101726
[(1S,2S,3S,5S,8S,9S,11R,15R,16S,18R)-3,16,18-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 98101749
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 20704706
(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 4238832
(1R,2S,5S,8R,9S,10S,11R,15S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 102588467
16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 73023947
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
(1S,2S,3S,5S,8S,9R,11R,13R,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 46849336
(1S,2S,3S,5S,8S,9S,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 46906439
[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
CID 50741846

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate?
The IUPAC name of [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate (CID 45100925) is [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate?
The canonical SMILES for [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate is C=C1[C@@H](O)[C@]23[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@]12C(OC)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate?
The InChIKey is KAKXHEGQPGREER-NKSLUNOTSA-N. The full InChI is InChI=1S/C23H34O6/c1-11-13-6-7-14-22-15(21(3,4)9-8-16(22)25)10-17(29-20(22)27-5)23(14,18(11)26)19(13)28-12(2)24/h13-20,25-26H,1,6-10H2,2-5H3/t13-,14-,15+,16-,17+,18+,19+,20?,22+,23-/m0/s1.
What are the key properties of [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate?
[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate has a molecular weight of 406.52 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate is sourced from PubChem (CID 45100925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).