(9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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

C51H42O3 — CID 100981985

IUPAC(9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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
SMILESCOc1ccc(C[C@@H]2c3ccccc3-c3c2c2c(c4c3[C@@H](Cc3ccc(OC)cc3)c3ccccc3-4)[C@H](Cc3ccc(OC)cc3)c3ccccc3-2)cc1
InChIInChI=1S/C51H42O3/c1-52-34-22-16-31(17-23-34)28-43-37-10-4-7-13-40(37)46-49(43)47-41-14-8-5-11-38(41)44(29-32-18-24-35(53-2)25-19-32)51(47)48-42-15-9-6-12-39(42)45(50(46)48)30-33-20-26-36(54-3)27-21-33/h4-27,43-45H,28-30H2,1-3H3/t43-,44-,45+/m1/s1
InChIKeyOEAOAVATZQRKBK-AAHUMKMASA-N
MW702.89 g/mol
LogP11.78
Rot. Bonds9

About (9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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[(4-methoxyphenyl)methyl]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 100981985) has the molecular formula C51H42O3 and a molecular weight of 702.89 g/mol. Its IUPAC name is (9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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[(4-methoxyphenyl)methyl]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 CID100981985
Molecular FormulaC51H42O3
Molecular Weight702.89 g/mol
Exact Mass702.31
IUPAC Name(9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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
SMILESCOc1ccc(C[C@@H]2c3ccccc3-c3c2c2c(c4c3[C@@H](Cc3ccc(OC)cc3)c3ccccc3-4)[C@H](Cc3ccc(OC)cc3)c3ccccc3-2)cc1
InChIInChI=1S/C51H42O3/c1-52-34-22-16-31(17-23-34)28-43-37-10-4-7-13-40(37)46-49(43)47-41-14-8-5-11-38(41)44(29-32-18-24-35(53-2)25-19-32)51(47)48-42-15-9-6-12-39(42)45(50(46)48)30-33-20-26-36(54-3)27-21-33/h4-27,43-45H,28-30H2,1-3H3/t43-,44-,45+/m1/s1
InChIKeyOEAOAVATZQRKBK-AAHUMKMASA-N
XLogP11.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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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Related Compounds

(9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]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 15448864
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CID 22037969
(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
(2S)-2-[(4-methoxyphenyl)methyl]-1-methyl-2,3-dihydroquinazolin-4-one
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Frequently Asked Questions

What is the IUPAC name of (9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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[(4-methoxyphenyl)methyl]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 100981985) is (9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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[(4-methoxyphenyl)methyl]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[(4-methoxyphenyl)methyl]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 COc1ccc(C[C@@H]2c3ccccc3-c3c2c2c(c4c3[C@@H](Cc3ccc(OC)cc3)c3ccccc3-4)[C@H](Cc3ccc(OC)cc3)c3ccccc3-2)cc1.
What is the InChIKey of (9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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 OEAOAVATZQRKBK-AAHUMKMASA-N. The full InChI is InChI=1S/C51H42O3/c1-52-34-22-16-31(17-23-34)28-43-37-10-4-7-13-40(37)46-49(43)47-41-14-8-5-11-38(41)44(29-32-18-24-35(53-2)25-19-32)51(47)48-42-15-9-6-12-39(42)45(50(46)48)30-33-20-26-36(54-3)27-21-33/h4-27,43-45H,28-30H2,1-3H3/t43-,44-,45+/m1/s1.
What are the key properties of (9R,18S,27R)-9,18,27-tris[(4-methoxyphenyl)methyl]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[(4-methoxyphenyl)methyl]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 702.89 g/mol, XLogP of 11.78, 9 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[(4-methoxyphenyl)methyl]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 100981985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).