(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

C32H20O3 — CID 98159614

IUPAC(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
SMILESO=C1OC(=O)[C@H]2[C@H]3c4ccccc4[C@@H](c4cc5c(cc43)C3c4ccccc4C5c4ccccc43)[C@@H]12
InChIInChI=1S/C32H20O3/c33-31-29-27-19-11-5-6-12-20(19)28(30(29)32(34)35-31)24-14-22-21(13-23(24)27)25-15-7-1-2-8-16(15)26(22)18-10-4-3-9-17(18)25/h1-14,25-30H/t25?,26?,27-,28-,29-,30+/m0/s1
InChIKeyGKTGYQBTOQNKNB-CSXACLAXSA-N
MW452.51 g/mol
LogP5.58
Rot. Bonds

About (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

(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 (PubChem CID 98159614) has the molecular formula C32H20O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98159614
Molecular FormulaC32H20O3
Molecular Weight452.51 g/mol
Exact Mass452.14
IUPAC Name(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
SMILESO=C1OC(=O)[C@H]2[C@H]3c4ccccc4[C@@H](c4cc5c(cc43)C3c4ccccc4C5c4ccccc43)[C@@H]12
InChIInChI=1S/C32H20O3/c33-31-29-27-19-11-5-6-12-20(19)28(30(29)32(34)35-31)24-14-22-21(13-23(24)27)25-15-7-1-2-8-16(15)26(22)18-10-4-3-9-17(18)25/h1-14,25-30H/t25?,26?,27-,28-,29-,30+/m0/s1
InChIKeyGKTGYQBTOQNKNB-CSXACLAXSA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
(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
(1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102511150
(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
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
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
18-hydroxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
CID 12794146
(15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101418224

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1OC(=O)[C@H]2[C@H]3c4ccccc4[C@@H](c4cc5c(cc43)C3c4ccccc4C5c4ccccc43)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GKTGYQBTOQNKNB-CSXACLAXSA-N. The full InChI is InChI=1S/C32H20O3/c33-31-29-27-19-11-5-6-12-20(19)28(30(29)32(34)35-31)24-14-22-21(13-23(24)27)25-15-7-1-2-8-16(15)26(22)18-10-4-3-9-17(18)25/h1-14,25-30H/t25?,26?,27-,28-,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.51 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98159614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).