chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene

C55H71Cl9O14 — CID 139200232

IUPACchloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene
SMILESCOc1cc2c3cc1[C@@H](C)c1cc(c(OC)cc1OCCOCCOCCOCCO2)[C@@H](C)c1cc2c(OC)cc1OCCOCCOCCOCCOc1cc(OC)c(cc1[C@@H]2C)[C@H]3C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C52H68O14.3CHCl3/c1-33-37-25-43-36(4)40-28-42-34(2)38-26-44(52(30-46(38)54-6)66-24-20-62-16-12-58-10-14-60-18-22-64-50(42)32-48(40)56-8)35(3)39-27-41(33)49(31-47(39)55-7)63-21-17-59-13-9-57-11-15-61-19-23-65-51(43)29-45(37)53-5;3*2-1(3)4/h25-36H,9-24H2,1-8H3;3*1H/t33-,34-,35-,36-;;;/m1.../s1
InChIKeyJSFRKIVTRBAXFT-WLINPYDYSA-N
MW1275.24 g/mol
LogP14.24
Rot. Bonds4

About chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene

chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene (PubChem CID 139200232) has the molecular formula C55H71Cl9O14 and a molecular weight of 1275.24 g/mol. Its IUPAC name is chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene.

Molecular Properties

Compound Namechloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene
PubChem CID139200232
Molecular FormulaC55H71Cl9O14
Molecular Weight1275.24 g/mol
Exact Mass1270.20
IUPAC Namechloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene
SMILESCOc1cc2c3cc1[C@@H](C)c1cc(c(OC)cc1OCCOCCOCCOCCO2)[C@@H](C)c1cc2c(OC)cc1OCCOCCOCCOCCOc1cc(OC)c(cc1[C@@H]2C)[C@H]3C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C52H68O14.3CHCl3/c1-33-37-25-43-36(4)40-28-42-34(2)38-26-44(52(30-46(38)54-6)66-24-20-62-16-12-58-10-14-60-18-22-64-50(42)32-48(40)56-8)35(3)39-27-41(33)49(31-47(39)55-7)63-21-17-59-13-9-57-11-15-61-19-23-65-51(43)29-45(37)53-5;3*2-1(3)4/h25-36H,9-24H2,1-8H3;3*1H/t33-,34-,35-,36-;;;/m1.../s1
InChIKeyJSFRKIVTRBAXFT-WLINPYDYSA-N
XLogP14.24
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.24
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene?
The IUPAC name of chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene (CID 139200232) is chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene.
What is the SMILES notation for chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene?
The canonical SMILES for chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene is COc1cc2c3cc1[C@@H](C)c1cc(c(OC)cc1OCCOCCOCCOCCO2)[C@@H](C)c1cc2c(OC)cc1OCCOCCOCCOCCOc1cc(OC)c(cc1[C@@H]2C)[C@H]3C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene?
The InChIKey is JSFRKIVTRBAXFT-WLINPYDYSA-N. The full InChI is InChI=1S/C52H68O14.3CHCl3/c1-33-37-25-43-36(4)40-28-42-34(2)38-26-44(52(30-46(38)54-6)66-24-20-62-16-12-58-10-14-60-18-22-64-50(42)32-48(40)56-8)35(3)39-27-41(33)49(31-47(39)55-7)63-21-17-59-13-9-57-11-15-61-19-23-65-51(43)29-45(37)53-5;3*2-1(3)4/h25-36H,9-24H2,1-8H3;3*1H/t33-,34-,35-,36-;;;/m1.../s1.
What are the key properties of chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene?
chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene has a molecular weight of 1275.24 g/mol, XLogP of 14.24, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene is sourced from PubChem (CID 139200232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).