(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

C25H46O7 — CID 122177898

IUPAC(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C
InChIInChI=1S/C25H46O7/c1-11-17-23(6,7)21-16(5)19(31-24(8,9)32-21)13(2)12-25(10,29)20(27)14(3)18(26)15(4)22(28)30-17/h13-21,26-27,29H,11-12H2,1-10H3/t13-,14+,15-,16+,17-,18+,19+,20-,21-,25-/m1/s1
InChIKeyAEURGPDCLXVPFL-BFKAXXEZSA-N
MW458.64 g/mol
LogP3.28
Rot. Bonds1

About (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (PubChem CID 122177898) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

Compound Name(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
PubChem CID122177898
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C
InChIInChI=1S/C25H46O7/c1-11-17-23(6,7)21-16(5)19(31-24(8,9)32-21)13(2)12-25(10,29)20(27)14(3)18(26)15(4)22(28)30-17/h13-21,26-27,29H,11-12H2,1-10H3/t13-,14+,15-,16+,17-,18+,19+,20-,21-,25-/m1/s1
InChIKeyAEURGPDCLXVPFL-BFKAXXEZSA-N
XLogP3.28
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The IUPAC name of (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (CID 122177898) is (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.
What is the SMILES notation for (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The canonical SMILES for (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)C1(C)C.
What is the InChIKey of (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
The InChIKey is AEURGPDCLXVPFL-BFKAXXEZSA-N. The full InChI is InChI=1S/C25H46O7/c1-11-17-23(6,7)21-16(5)19(31-24(8,9)32-21)13(2)12-25(10,29)20(27)14(3)18(26)15(4)22(28)30-17/h13-21,26-27,29H,11-12H2,1-10H3/t13-,14+,15-,16+,17-,18+,19+,20-,21-,25-/m1/s1.
What are the key properties of (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?
(1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one has a molecular weight of 458.64 g/mol, XLogP of 3.28, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-7,9,10-trihydroxy-2,2,6,8,10,12,15,15,17-nonamethyl-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is sourced from PubChem (CID 122177898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).