(1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one

C20H12O7 — CID 10384141

IUPAC(1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one
SMILESO=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@](C=C[C@@H]5O)(O3)O2)[C@@H]2O[C@H]12
InChIInChI=1S/C20H12O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-7,9,17-18,21-22H/t9-,17+,18+,19+,20-/m0/s1
InChIKeyOBZXRUYSZXAANO-NDMITINESA-N
MW364.31 g/mol
LogP1.77
Rot. Bonds

About (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one

(1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one (PubChem CID 10384141) has the molecular formula C20H12O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one.

Molecular Properties

Compound Name(1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one
PubChem CID10384141
Molecular FormulaC20H12O7
Molecular Weight364.31 g/mol
Exact Mass364.06
IUPAC Name(1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one
SMILESO=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@](C=C[C@@H]5O)(O3)O2)[C@@H]2O[C@H]12
InChIInChI=1S/C20H12O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-7,9,17-18,21-22H/t9-,17+,18+,19+,20-/m0/s1
InChIKeyOBZXRUYSZXAANO-NDMITINESA-N
XLogP1.77
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one?
The IUPAC name of (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one (CID 10384141) is (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one.
What is the SMILES notation for (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one?
The canonical SMILES for (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one is O=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@](C=C[C@@H]5O)(O3)O2)[C@@H]2O[C@H]12.
What is the InChIKey of (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one?
The InChIKey is OBZXRUYSZXAANO-NDMITINESA-N. The full InChI is InChI=1S/C20H12O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-7,9,17-18,21-22H/t9-,17+,18+,19+,20-/m0/s1.
What are the key properties of (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one?
(1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one has a molecular weight of 364.31 g/mol, XLogP of 1.77, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one is sourced from PubChem (CID 10384141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).