(12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone

C38H24O10 — CID 135026076

IUPAC(12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone
SMILESCOc1cc2c(cc1OC)[C@@H]1C3=CC(=O)C(=O)C=C3C2C2=C1C(=O)C1=C(C2=O)C2C3=CC(=O)C(=O)C=C3[C@H]1c1cc(OC)c(OC)cc12
InChIInChI=1S/C38H24O10/c1-45-25-9-17-18(10-26(25)46-2)30-14-6-22(40)21(39)5-13(14)29(17)33-34(30)38(44)36-32-16-8-24(42)23(41)7-15(16)31(35(36)37(33)43)19-11-27(47-3)28(48-4)12-20(19)32/h5-12,29-32H,1-4H3/t29-,30?,31-,32?/m0/s1
InChIKeyZQAJHLYGRQFZIF-SVKZVXJBSA-N
MW640.60 g/mol
LogP3.56
Rot. Bonds4

About (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone

(12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone (PubChem CID 135026076) has the molecular formula C38H24O10 and a molecular weight of 640.60 g/mol. Its IUPAC name is (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone.

Molecular Properties

Compound Name(12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone
PubChem CID135026076
Molecular FormulaC38H24O10
Molecular Weight640.60 g/mol
Exact Mass640.14
IUPAC Name(12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone
SMILESCOc1cc2c(cc1OC)[C@@H]1C3=CC(=O)C(=O)C=C3C2C2=C1C(=O)C1=C(C2=O)C2C3=CC(=O)C(=O)C=C3[C@H]1c1cc(OC)c(OC)cc12
InChIInChI=1S/C38H24O10/c1-45-25-9-17-18(10-26(25)46-2)30-14-6-22(40)21(39)5-13(14)29(17)33-34(30)38(44)36-32-16-8-24(42)23(41)7-15(16)31(35(36)37(33)43)19-11-27(47-3)28(48-4)12-20(19)32/h5-12,29-32H,1-4H3/t29-,30?,31-,32?/m0/s1
InChIKeyZQAJHLYGRQFZIF-SVKZVXJBSA-N
XLogP3.56
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.60
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Analyze (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone?
The IUPAC name of (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone (CID 135026076) is (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone.
What is the SMILES notation for (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone?
The canonical SMILES for (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone is COc1cc2c(cc1OC)[C@@H]1C3=CC(=O)C(=O)C=C3C2C2=C1C(=O)C1=C(C2=O)C2C3=CC(=O)C(=O)C=C3[C@H]1c1cc(OC)c(OC)cc12.
What is the InChIKey of (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone?
The InChIKey is ZQAJHLYGRQFZIF-SVKZVXJBSA-N. The full InChI is InChI=1S/C38H24O10/c1-45-25-9-17-18(10-26(25)46-2)30-14-6-22(40)21(39)5-13(14)29(17)33-34(30)38(44)36-32-16-8-24(42)23(41)7-15(16)31(35(36)37(33)43)19-11-27(47-3)28(48-4)12-20(19)32/h5-12,29-32H,1-4H3/t29-,30?,31-,32?/m0/s1.
What are the key properties of (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone?
(12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone has a molecular weight of 640.60 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16R)-25,26,31,32-tetramethoxynonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,10,17,21,23,25,27,29,31,33-dodecaene-3,8,9,14,19,20-hexone is sourced from PubChem (CID 135026076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).