(1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-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

C20H22O7 — CID 122695787

IUPAC(1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-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
SMILESC[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@](C5=O)(O7)CCCO)O4)COC3=O
InChIInChI=1S/C20H22O7/c1-17-5-3-9-10(8-24-15(9)22)11(17)7-12-19(25-12)16(23)18(4-2-6-21)13(26-18)14-20(17,19)27-14/h11-14,21H,2-8H2,1H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1
InChIKeyPVUKLCMBMHWMTK-ZHGGVEMFSA-N
MW374.40 g/mol
LogP-0.60
Rot. Bonds3

About (1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 122695787) has the molecular formula C20H22O7 and a molecular weight of 374.40 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 CID122695787
Molecular FormulaC20H22O7
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-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
SMILESC[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@](C5=O)(O7)CCCO)O4)COC3=O
InChIInChI=1S/C20H22O7/c1-17-5-3-9-10(8-24-15(9)22)11(17)7-12-19(25-12)16(23)18(4-2-6-21)13(26-18)14-20(17,19)27-14/h11-14,21H,2-8H2,1H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1
InChIKeyPVUKLCMBMHWMTK-ZHGGVEMFSA-N
XLogP-0.60
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity864

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-0.60
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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 122695787) is (1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@](C5=O)(O7)CCCO)O4)COC3=O.
What is the InChIKey of (1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-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 PVUKLCMBMHWMTK-ZHGGVEMFSA-N. The full InChI is InChI=1S/C20H22O7/c1-17-5-3-9-10(8-24-15(9)22)11(17)7-12-19(25-12)16(23)18(4-2-6-21)13(26-18)14-20(17,19)27-14/h11-14,21H,2-8H2,1H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,9S,11S,13S)-7-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 374.40 g/mol, XLogP of -0.60, 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-(3-hydroxypropyl)-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 122695787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).