(1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione

C22H13BrO2 — CID 10810347

IUPAC(1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione
SMILESO=C1C=C2C(Br)=CC(=O)[C@]23C=C[C@H]1[C@H]1c2cccc4cccc(c24)[C@H]13
InChIInChI=1S/C22H13BrO2/c23-16-10-18(25)22-8-7-12(17(24)9-15(16)22)20-13-5-1-3-11-4-2-6-14(19(11)13)21(20)22/h1-10,12,20-21H/t12-,20+,21-,22+/m1/s1
InChIKeyUTNSITLMCFUHHP-WRICYSBNSA-N
MW389.25 g/mol
LogP4.56
Rot. Bonds

About (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione

(1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione (PubChem CID 10810347) has the molecular formula C22H13BrO2 and a molecular weight of 389.25 g/mol. Its IUPAC name is (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione.

Molecular Properties

Compound Name(1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione
PubChem CID10810347
Molecular FormulaC22H13BrO2
Molecular Weight389.25 g/mol
Exact Mass388.01
IUPAC Name(1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione
SMILESO=C1C=C2C(Br)=CC(=O)[C@]23C=C[C@H]1[C@H]1c2cccc4cccc(c24)[C@H]13
InChIInChI=1S/C22H13BrO2/c23-16-10-18(25)22-8-7-12(17(24)9-15(16)22)20-13-5-1-3-11-4-2-6-14(19(11)13)21(20)22/h1-10,12,20-21H/t12-,20+,21-,22+/m1/s1
InChIKeyUTNSITLMCFUHHP-WRICYSBNSA-N
XLogP4.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione?
The IUPAC name of (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione (CID 10810347) is (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione.
What is the SMILES notation for (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione?
The canonical SMILES for (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione is O=C1C=C2C(Br)=CC(=O)[C@]23C=C[C@H]1[C@H]1c2cccc4cccc(c24)[C@H]13.
What is the InChIKey of (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione?
The InChIKey is UTNSITLMCFUHHP-WRICYSBNSA-N. The full InChI is InChI=1S/C22H13BrO2/c23-16-10-18(25)22-8-7-12(17(24)9-15(16)22)20-13-5-1-3-11-4-2-6-14(19(11)13)21(20)22/h1-10,12,20-21H/t12-,20+,21-,22+/m1/s1.
What are the key properties of (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione?
(1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione has a molecular weight of 389.25 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,12S,13S)-17-bromohexacyclo[11.6.2.13,7.01,16.02,12.011,22]docosa-3,5,7(22),8,10,15,17,20-octaene-14,19-dione is sourced from PubChem (CID 10810347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).