(1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione

C21H24O7 — CID 145185796

IUPAC(1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
SMILESCC[C@@H](CO)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
InChIInChI=1S/C21H24O7/c1-3-9(7-22)19-14(27-19)15-21(28-15)18(2)5-4-10-11(8-25-16(10)23)12(18)6-13-20(21,26-13)17(19)24/h9,12-15,22H,3-8H2,1-2H3/t9-,12-,13-,14-,15-,18-,19-,20+,21+/m0/s1
InChIKeyUFMJXENGSMEAQT-FINCRXTOSA-N
MW388.42 g/mol
LogP0.67
Rot. Bonds3

About (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione

(1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione (PubChem CID 145185796) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
PubChem CID145185796
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
SMILESCC[C@@H](CO)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
InChIInChI=1S/C21H24O7/c1-3-9(7-22)19-14(27-19)15-21(28-15)18(2)5-4-10-11(8-25-16(10)23)12(18)6-13-20(21,26-13)17(19)24/h9,12-15,22H,3-8H2,1-2H3/t9-,12-,13-,14-,15-,18-,19-,20+,21+/m0/s1
InChIKeyUFMJXENGSMEAQT-FINCRXTOSA-N
XLogP0.67
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione?
The IUPAC name of (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione (CID 145185796) is (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione.
What is the SMILES notation for (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione?
The canonical SMILES for (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione is CC[C@@H](CO)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O.
What is the InChIKey of (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione?
The InChIKey is UFMJXENGSMEAQT-FINCRXTOSA-N. The full InChI is InChI=1S/C21H24O7/c1-3-9(7-22)19-14(27-19)15-21(28-15)18(2)5-4-10-11(8-25-16(10)23)12(18)6-13-20(21,26-13)17(19)24/h9,12-15,22H,3-8H2,1-2H3/t9-,12-,13-,14-,15-,18-,19-,20+,21+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione?
(1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione has a molecular weight of 388.42 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,9S,11S,13S)-7-[(2S)-1-hydroxybutan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione is sourced from PubChem (CID 145185796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).