[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate

C30H40O13 — CID 10864983

IUPAC[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate
SMILESCC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C30H40O13/c1-14-9-10-23(40-18(5)33)29(8)24(41-19(6)34)12-22(39-17(4)32)21(13-38-16(3)31)11-25-30(37,15(2)28(36)43-25)27(26(14)29)42-20(7)35/h9,11,15,22-27,37H,10,12-13H2,1-8H3/b21-11-/t15-,22+,23-,24+,25-,26+,27+,29+,30-/m0/s1
InChIKeyWGZYSTIDWIUWFX-YUAXWDFTSA-N
MW608.64 g/mol
LogP1.87
Rot. Bonds6

About [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate

[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate (PubChem CID 10864983) has the molecular formula C30H40O13 and a molecular weight of 608.64 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate
PubChem CID10864983
Molecular FormulaC30H40O13
Molecular Weight608.64 g/mol
Exact Mass608.25
IUPAC Name[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate
SMILESCC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C30H40O13/c1-14-9-10-23(40-18(5)33)29(8)24(41-19(6)34)12-22(39-17(4)32)21(13-38-16(3)31)11-25-30(37,15(2)28(36)43-25)27(26(14)29)42-20(7)35/h9,11,15,22-27,37H,10,12-13H2,1-8H3/b21-11-/t15-,22+,23-,24+,25-,26+,27+,29+,30-/m0/s1
InChIKeyWGZYSTIDWIUWFX-YUAXWDFTSA-N
XLogP1.87
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 51.87
H-Bond Donors ≤ 51
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,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate?
The IUPAC name of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate (CID 10864983) is [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate is CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate?
The InChIKey is WGZYSTIDWIUWFX-YUAXWDFTSA-N. The full InChI is InChI=1S/C30H40O13/c1-14-9-10-23(40-18(5)33)29(8)24(41-19(6)34)12-22(39-17(4)32)21(13-38-16(3)31)11-25-30(37,15(2)28(36)43-25)27(26(14)29)42-20(7)35/h9,11,15,22-27,37H,10,12-13H2,1-8H3/b21-11-/t15-,22+,23-,24+,25-,26+,27+,29+,30-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate?
[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate has a molecular weight of 608.64 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate is sourced from PubChem (CID 10864983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).