(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione

C26H16O3 — CID 50941432

IUPAC(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione
SMILESO=C1OC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12
InChIInChI=1S/C26H16O3/c27-25-23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24(23)26(28)29-25)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12,21-24H/t21?,22?,23-,24+
InChIKeyDDOIHQVNZNQNGB-ULBZPVTCSA-N
MW376.41 g/mol
LogP4.90
Rot. Bonds

About (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione

(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione (PubChem CID 50941432) has the molecular formula C26H16O3 and a molecular weight of 376.41 g/mol. Its IUPAC name is (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione.

Molecular Properties

Compound Name(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione
PubChem CID50941432
Molecular FormulaC26H16O3
Molecular Weight376.41 g/mol
Exact Mass376.11
IUPAC Name(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione
SMILESO=C1OC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12
InChIInChI=1S/C26H16O3/c27-25-23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24(23)26(28)29-25)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12,21-24H/t21?,22?,23-,24+
InChIKeyDDOIHQVNZNQNGB-ULBZPVTCSA-N
XLogP4.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione with MolForge

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Related Compounds

31-oxanonacyclo[14.6.6.55,12.02,15.04,13.06,11.017,22.023,28.029,33]tritriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27-dodecaene-30,32-dione
CID 4584539
(5S,12S,29R,33S)-31-oxanonacyclo[14.6.6.55,12.02,15.04,13.06,11.017,22.023,28.029,33]tritriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27-dodecaene-30,32-dione
CID 98159614
heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione
CID 58291612
octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione
CID 75586920
hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,15,19,21,23-nonaene-14,17-dione
CID 139244724
bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)
CID 139145378
23-oxahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaen-24-one
CID 70790467
(1R,8S,9R,13R)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98519836
(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 10083080
(15S,19R)-1-chloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98268526
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
CID 23399582

Frequently Asked Questions

What is the IUPAC name of (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione?
The IUPAC name of (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione (CID 50941432) is (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione.
What is the SMILES notation for (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione?
The canonical SMILES for (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione is O=C1OC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12.
What is the InChIKey of (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione?
The InChIKey is DDOIHQVNZNQNGB-ULBZPVTCSA-N. The full InChI is InChI=1S/C26H16O3/c27-25-23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24(23)26(28)29-25)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12,21-24H/t21?,22?,23-,24+.
What are the key properties of (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione?
(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione has a molecular weight of 376.41 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione is sourced from PubChem (CID 50941432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).