[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate

C30H42O6 — CID 58308512

IUPAC[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)(C(c3ccccc3)C3[C@@](C)([C@@H](C)C[C@H]4OC[C@@]34C)[C@H]1O)C2(C)C
InChIInChI=1S/C30H42O6/c1-16-13-21-28(6,15-35-21)25-23(19-11-9-8-10-12-19)30(34)14-20(32)17(2)22(27(30,4)5)24(36-18(3)31)26(33)29(16,25)7/h8-12,16,20-21,23-26,32-34H,13-15H2,1-7H3/t16-,20-,21+,23?,24+,25?,26-,28+,29+,30+/m0/s1
InChIKeyJOFXBZXDHBPFLU-NDDYUQPISA-N
MW498.66 g/mol
LogP3.98
Rot. Bonds2

About [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate

[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate (PubChem CID 58308512) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
PubChem CID58308512
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)(C(c3ccccc3)C3[C@@](C)([C@@H](C)C[C@H]4OC[C@@]34C)[C@H]1O)C2(C)C
InChIInChI=1S/C30H42O6/c1-16-13-21-28(6,15-35-21)25-23(19-11-9-8-10-12-19)30(34)14-20(32)17(2)22(27(30,4)5)24(36-18(3)31)26(33)29(16,25)7/h8-12,16,20-21,23-26,32-34H,13-15H2,1-7H3/t16-,20-,21+,23?,24+,25?,26-,28+,29+,30+/m0/s1
InChIKeyJOFXBZXDHBPFLU-NDDYUQPISA-N
XLogP3.98
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate with MolForge

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Related Compounds

[(1R,2S,3S,4R,7R,9S,10R,11R,12R,15S)-12-acetyloxy-1,11-dihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
CID 160815181
carbon dioxide;[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,10,14,17,17-pentamethyl-2-phenyl-9-phosphanyloxy-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] acetate
CID 158209760
[(1R,2S,3S,4R,7R,9S,10R,11R,12R,15S)-12-acetyloxy-1,11-dihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 157183708
sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162126650
[(1S,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158090359
[(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59933215
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10078456
[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 12986639
CID 58856663
CID 58856663
[(1S,3S,4S,7S,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163085700
[(10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59953792

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The IUPAC name of [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate (CID 58308512) is [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate.
What is the SMILES notation for [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The canonical SMILES for [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate is CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)(C(c3ccccc3)C3[C@@](C)([C@@H](C)C[C@H]4OC[C@@]34C)[C@H]1O)C2(C)C.
What is the InChIKey of [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The InChIKey is JOFXBZXDHBPFLU-NDDYUQPISA-N. The full InChI is InChI=1S/C30H42O6/c1-16-13-21-28(6,15-35-21)25-23(19-11-9-8-10-12-19)30(34)14-20(32)17(2)22(27(30,4)5)24(36-18(3)31)26(33)29(16,25)7/h8-12,16,20-21,23-26,32-34H,13-15H2,1-7H3/t16-,20-,21+,23?,24+,25?,26-,28+,29+,30+/m0/s1.
What are the key properties of [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate has a molecular weight of 498.66 g/mol, XLogP of 3.98, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate is sourced from PubChem (CID 58308512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).