[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

C25H44O9 — CID 11465948

IUPAC[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@@H]([C@@H](C)[C@H](C)O)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@](C)(O)C(=O)[C@@H]1C
InChIInChI=1S/C25H44O9/c1-11-10-25(9,32)23(30)16(6)22(33-18(8)27)15(5)21(12(2)17(7)26)34-24(31)14(4)20(29)13(3)19(11)28/h11-17,19-22,26,28-29,32H,10H2,1-9H3/t11-,12-,13+,14+,15-,16+,17-,19-,20-,21+,22-,25-/m0/s1
InChIKeyLKVWHIITUZPSGU-RJTGUELUSA-N
MW488.62 g/mol
LogP1.47
Rot. Bonds3

About [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (PubChem CID 11465948) has the molecular formula C25H44O9 and a molecular weight of 488.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
PubChem CID11465948
Molecular FormulaC25H44O9
Molecular Weight488.62 g/mol
Exact Mass488.30
IUPAC Name[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@@H]([C@@H](C)[C@H](C)O)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@](C)(O)C(=O)[C@@H]1C
InChIInChI=1S/C25H44O9/c1-11-10-25(9,32)23(30)16(6)22(33-18(8)27)15(5)21(12(2)17(7)26)34-24(31)14(4)20(29)13(3)19(11)28/h11-17,19-22,26,28-29,32H,10H2,1-9H3/t11-,12-,13+,14+,15-,16+,17-,19-,20-,21+,22-,25-/m0/s1
InChIKeyLKVWHIITUZPSGU-RJTGUELUSA-N
XLogP1.47
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate (CID 11465948) is [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is CC(=O)O[C@H]1[C@@H](C)[C@@H]([C@@H](C)[C@H](C)O)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@](C)(O)C(=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
The InChIKey is LKVWHIITUZPSGU-RJTGUELUSA-N. The full InChI is InChI=1S/C25H44O9/c1-11-10-25(9,32)23(30)16(6)22(33-18(8)27)15(5)21(12(2)17(7)26)34-24(31)14(4)20(29)13(3)19(11)28/h11-17,19-22,26,28-29,32H,10H2,1-9H3/t11-,12-,13+,14+,15-,16+,17-,19-,20-,21+,22-,25-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate?
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate has a molecular weight of 488.62 g/mol, XLogP of 1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-7,10,12-trihydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate is sourced from PubChem (CID 11465948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).