(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C48H36O3 — CID 11592706

IUPAC(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCOc1cccc([C@@H]2c3ccccc3-c3c2c2c(c4c3[C@@H](c3cccc(OC)c3)c3ccccc3-4)[C@H](c3cccc(OC)c3)c3ccccc3-2)c1
InChIInChI=1S/C48H36O3/c1-49-31-16-10-13-28(25-31)40-34-19-4-7-22-37(34)43-46(40)44-38-23-8-5-20-35(38)41(29-14-11-17-32(26-29)50-2)48(44)45-39-24-9-6-21-36(39)42(47(43)45)30-15-12-18-33(27-30)51-3/h4-27,40-42H,1-3H3/t40-,41-,42+/m1/s1
InChIKeyKBGFEGNTATTWMQ-UJYRSYRGSA-N
MW660.81 g/mol
LogP11.19
Rot. Bonds6

About (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 11592706) has the molecular formula C48H36O3 and a molecular weight of 660.81 g/mol. Its IUPAC name is (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID11592706
Molecular FormulaC48H36O3
Molecular Weight660.81 g/mol
Exact Mass660.27
IUPAC Name(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCOc1cccc([C@@H]2c3ccccc3-c3c2c2c(c4c3[C@@H](c3cccc(OC)c3)c3ccccc3-4)[C@H](c3cccc(OC)c3)c3ccccc3-2)c1
InChIInChI=1S/C48H36O3/c1-49-31-16-10-13-28(25-31)40-34-19-4-7-22-37(34)43-46(40)44-38-23-8-5-20-35(38)41(29-14-11-17-32(26-29)50-2)48(44)45-39-24-9-6-21-36(39)42(47(43)45)30-15-12-18-33(27-30)51-3/h4-27,40-42H,1-3H3/t40-,41-,42+/m1/s1
InChIKeyKBGFEGNTATTWMQ-UJYRSYRGSA-N
XLogP11.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 11592706) is (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is COc1cccc([C@@H]2c3ccccc3-c3c2c2c(c4c3[C@@H](c3cccc(OC)c3)c3ccccc3-4)[C@H](c3cccc(OC)c3)c3ccccc3-2)c1.
What is the InChIKey of (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is KBGFEGNTATTWMQ-UJYRSYRGSA-N. The full InChI is InChI=1S/C48H36O3/c1-49-31-16-10-13-28(25-31)40-34-19-4-7-22-37(34)43-46(40)44-38-23-8-5-20-35(38)41(29-14-11-17-32(26-29)50-2)48(44)45-39-24-9-6-21-36(39)42(47(43)45)30-15-12-18-33(27-30)51-3/h4-27,40-42H,1-3H3/t40-,41-,42+/m1/s1.
What are the key properties of (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 660.81 g/mol, XLogP of 11.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 11592706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).