[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate

C28H38O12 — CID 162675114

IUPAC[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(CO)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C28H38O12/c1-13-8-9-21(37-16(4)31)27(7)22(38-17(5)32)11-20(36-15(3)30)19(12-29)10-23-28(35,14(2)26(34)40-23)25(24(13)27)39-18(6)33/h10,14,20-25,29,35H,1,8-9,11-12H2,2-7H3/b19-10-/t14-,20+,21-,22-,23-,24+,25-,27+,28-/m0/s1
InChIKeyOKUVXDPKJLWOCM-JKRPSWISSA-N
MW566.60 g/mol
LogP1.30
Rot. Bonds5

About [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate

[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate (PubChem CID 162675114) has the molecular formula C28H38O12 and a molecular weight of 566.60 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
PubChem CID162675114
Molecular FormulaC28H38O12
Molecular Weight566.60 g/mol
Exact Mass566.24
IUPAC Name[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(CO)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C28H38O12/c1-13-8-9-21(37-16(4)31)27(7)22(38-17(5)32)11-20(36-15(3)30)19(12-29)10-23-28(35,14(2)26(34)40-23)25(24(13)27)39-18(6)33/h10,14,20-25,29,35H,1,8-9,11-12H2,2-7H3/b19-10-/t14-,20+,21-,22-,23-,24+,25-,27+,28-/m0/s1
InChIKeyOKUVXDPKJLWOCM-JKRPSWISSA-N
XLogP1.30
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The IUPAC name of [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate (CID 162675114) is [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate is C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(CO)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
The InChIKey is OKUVXDPKJLWOCM-JKRPSWISSA-N. The full InChI is InChI=1S/C28H38O12/c1-13-8-9-21(37-16(4)31)27(7)22(38-17(5)32)11-20(36-15(3)30)19(12-29)10-23-28(35,14(2)26(34)40-23)25(24(13)27)39-18(6)33/h10,14,20-25,29,35H,1,8-9,11-12H2,2-7H3/b19-10-/t14-,20+,21-,22-,23-,24+,25-,27+,28-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate?
[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate has a molecular weight of 566.60 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate is sourced from PubChem (CID 162675114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).