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

C30H40O14 — CID 10675410

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

[(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate (PubChem CID 10675410) has the molecular formula C30H40O14 and a molecular weight of 624.64 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate
• PubChem CID: 10675410
• Molecular Formula: C30H40O14
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.24
• IUPAC Name: [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate
• SMILES: CC(=O)OCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)/C=C\1
• InChI: InChI=1S/C30H40O14/c1-14-27(36)44-24-11-20(13-39-15(2)31)9-10-21(40-16(3)32)28(7)22(41-17(4)33)12-23(42-18(5)34)29(8,37)25(28)26(30(14,24)38)43-19(6)35/h9-11,14,21-26,37-38H,12-13H2,1-8H3/b10-9-,20-11+/t14-,21+,22-,23+,24-,25+,26+,28-,29+,30-/m0/s1
• InChIKey: HTVWHCFKRMSRQO-RGYUEPMCSA-N
• XLogP: 0.84
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate?

The IUPAC name of [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate (CID 10675410) is [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate.

What is the SMILES notation for [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate?

The canonical SMILES for [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate is CC(=O)OCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)/C=C\1.

What is the InChIKey of [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate?

The InChIKey is HTVWHCFKRMSRQO-RGYUEPMCSA-N. The full InChI is InChI=1S/C30H40O14/c1-14-27(36)44-24-11-20(13-39-15(2)31)9-10-21(40-16(3)32)28(7)22(41-17(4)33)12-23(42-18(5)34)29(8,37)25(28)26(30(14,24)38)43-19(6)35/h9-11,14,21-26,37-38H,12-13H2,1-8H3/b10-9-,20-11+/t14-,21+,22-,23+,24-,25+,26+,28-,29+,30-/m0/s1.

What are the key properties of [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate?

[(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate has a molecular weight of 624.64 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate is sourced from PubChem (CID 10675410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).