(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one

C27H48O8 — CID 14432448

IUPAC(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O
InChIInChI=1S/C27H48O8/c1-12-18-27(11,30)22-15(3)19(32-24(6,7)35-22)14(2)13-26(10,29)21-16(4)20(17(5)23(28)31-18)33-25(8,9)34-21/h14-22,29-30H,12-13H2,1-11H3/t14-,15+,16+,17-,18-,19+,20+,21-,22-,26-,27-/m1/s1
InChIKeyLHVLFTDXJAMSTR-XYLWCJITSA-N
MW500.67 g/mol
LogP3.80
Rot. Bonds1

About (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one

(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 14432448) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one.

Molecular Properties

Compound Name(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID14432448
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Name(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O
InChIInChI=1S/C27H48O8/c1-12-18-27(11,30)22-15(3)19(32-24(6,7)35-22)14(2)13-26(10,29)21-16(4)20(17(5)23(28)31-18)33-25(8,9)34-21/h14-22,29-30H,12-13H2,1-11H3/t14-,15+,16+,17-,18-,19+,20+,21-,22-,26-,27-/m1/s1
InChIKeyLHVLFTDXJAMSTR-XYLWCJITSA-N
XLogP3.80
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?
The IUPAC name of (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one (CID 14432448) is (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one.
What is the SMILES notation for (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?
The canonical SMILES for (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O.
What is the InChIKey of (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is LHVLFTDXJAMSTR-XYLWCJITSA-N. The full InChI is InChI=1S/C27H48O8/c1-12-18-27(11,30)22-15(3)19(32-24(6,7)35-22)14(2)13-26(10,29)21-16(4)20(17(5)23(28)31-18)33-25(8,9)34-21/h14-22,29-30H,12-13H2,1-11H3/t14-,15+,16+,17-,18-,19+,20+,21-,22-,26-,27-/m1/s1.
What are the key properties of (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one?
(1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 500.67 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 14432448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).