[(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate

C35H46O13 — CID 100927640

IUPAC[(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)C(C)(C)[C@H]2O[C@@](O)(C(C)C2=O)[C@@]2(OC(C)=O)CC(C)[C@@H](O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C35H46O13/c1-17-15-34(47-23(7)39)25(26(17)40)28(44-20(4)36)18(2)29(45-21(5)37)30(43-16-24-13-11-10-12-14-24)32(46-22(6)38)33(8,9)31-27(41)19(3)35(34,42)48-31/h10-14,17,19,25-26,28-32,40,42H,2,15-16H2,1,3-9H3/t17?,19?,25-,26-,28+,29-,30-,31+,32-,34-,35+/m1/s1
InChIKeyPXDIYSGMDHOQFB-SBRWUROWSA-N
MW674.74 g/mol
LogP2.57
Rot. Bonds7

About [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate

[(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate (PubChem CID 100927640) has the molecular formula C35H46O13 and a molecular weight of 674.74 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate
PubChem CID100927640
Molecular FormulaC35H46O13
Molecular Weight674.74 g/mol
Exact Mass674.29
IUPAC Name[(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)C(C)(C)[C@H]2O[C@@](O)(C(C)C2=O)[C@@]2(OC(C)=O)CC(C)[C@@H](O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C35H46O13/c1-17-15-34(47-23(7)39)25(26(17)40)28(44-20(4)36)18(2)29(45-21(5)37)30(43-16-24-13-11-10-12-14-24)32(46-22(6)38)33(8,9)31-27(41)19(3)35(34,42)48-31/h10-14,17,19,25-26,28-32,40,42H,2,15-16H2,1,3-9H3/t17?,19?,25-,26-,28+,29-,30-,31+,32-,34-,35+/m1/s1
InChIKeyPXDIYSGMDHOQFB-SBRWUROWSA-N
XLogP2.57
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate?
The IUPAC name of [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate (CID 100927640) is [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate is C=C1[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)C(C)(C)[C@H]2O[C@@](O)(C(C)C2=O)[C@@]2(OC(C)=O)CC(C)[C@@H](O)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate?
The InChIKey is PXDIYSGMDHOQFB-SBRWUROWSA-N. The full InChI is InChI=1S/C35H46O13/c1-17-15-34(47-23(7)39)25(26(17)40)28(44-20(4)36)18(2)29(45-21(5)37)30(43-16-24-13-11-10-12-14-24)32(46-22(6)38)33(8,9)31-27(41)19(3)35(34,42)48-31/h10-14,17,19,25-26,28-32,40,42H,2,15-16H2,1,3-9H3/t17?,19?,25-,26-,28+,29-,30-,31+,32-,34-,35+/m1/s1.
What are the key properties of [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate?
[(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate has a molecular weight of 674.74 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,9,11-triacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-phenylmethoxy-16-oxatricyclo[11.2.1.02,6]hexadecan-7-yl] acetate is sourced from PubChem (CID 100927640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).