(1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione

C60H44O14 — CID 10975135

IUPAC(1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione
SMILESO=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c4c(c3-c3c1cc1c(c3O)OC(c3ccccc3)(c3ccccc3)O1)OC(c1ccccc1)(c1ccccc1)O4)[C@H](OCc1ccccc1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C60H44O14/c61-43-31-41-47(52-49(43)72-60(74-52,39-27-15-5-16-28-39)40-29-17-6-18-30-40)46-42(32-44-50(48(46)62)73-59(71-44,37-23-11-3-12-24-37)38-25-13-4-14-26-38)56(64)68-53-51-45(34-66-57(70-51)36-21-9-2-10-22-36)67-58(54(53)69-55(41)63)65-33-35-19-7-1-8-20-35/h1-32,45,51,53-54,57-58,61-62H,33-34H2/t45-,51-,53+,54-,57-,58-/m1/s1
InChIKeyONAMMRFDCDNPJW-JWIQGTEKSA-N
MW989.00 g/mol
LogP10.23
Rot. Bonds8

About (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione

(1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione (PubChem CID 10975135) has the molecular formula C60H44O14 and a molecular weight of 989.00 g/mol. Its IUPAC name is (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione.

Molecular Properties

Compound Name(1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione
PubChem CID10975135
Molecular FormulaC60H44O14
Molecular Weight989.00 g/mol
Exact Mass988.27
IUPAC Name(1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione
SMILESO=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c4c(c3-c3c1cc1c(c3O)OC(c3ccccc3)(c3ccccc3)O1)OC(c1ccccc1)(c1ccccc1)O4)[C@H](OCc1ccccc1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C60H44O14/c61-43-31-41-47(52-49(43)72-60(74-52,39-27-15-5-16-28-39)40-29-17-6-18-30-40)46-42(32-44-50(48(46)62)73-59(71-44,37-23-11-3-12-24-37)38-25-13-4-14-26-38)56(64)68-53-51-45(34-66-57(70-51)36-21-9-2-10-22-36)67-58(54(53)69-55(41)63)65-33-35-19-7-1-8-20-35/h1-32,45,51,53-54,57-58,61-62H,33-34H2/t45-,51-,53+,54-,57-,58-/m1/s1
InChIKeyONAMMRFDCDNPJW-JWIQGTEKSA-N
XLogP10.23
TPSA166.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.00
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione?
The IUPAC name of (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione (CID 10975135) is (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione.
What is the SMILES notation for (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione?
The canonical SMILES for (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione is O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c4c(c3-c3c1cc1c(c3O)OC(c3ccccc3)(c3ccccc3)O1)OC(c1ccccc1)(c1ccccc1)O4)[C@H](OCc1ccccc1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione?
The InChIKey is ONAMMRFDCDNPJW-JWIQGTEKSA-N. The full InChI is InChI=1S/C60H44O14/c61-43-31-41-47(52-49(43)72-60(74-52,39-27-15-5-16-28-39)40-29-17-6-18-30-40)46-42(32-44-50(48(46)62)73-59(71-44,37-23-11-3-12-24-37)38-25-13-4-14-26-38)56(64)68-53-51-45(34-66-57(70-51)36-21-9-2-10-22-36)67-58(54(53)69-55(41)63)65-33-35-19-7-1-8-20-35/h1-32,45,51,53-54,57-58,61-62H,33-34H2/t45-,51-,53+,54-,57-,58-/m1/s1.
What are the key properties of (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione?
(1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione has a molecular weight of 989.00 g/mol, XLogP of 10.23, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione is sourced from PubChem (CID 10975135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).