5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

C52H48O5 — CID 100998882

IUPAC5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
SMILESCc1cc2c(O)c(c1)Cc1cc(C)cc(c1O)Cc1cc(Cc3ccccc3)cc(c1O)Cc1cc(Cc3ccccc3)cc(c1O)Cc1cc(C)cc(c1O)C2
InChIInChI=1S/C52H48O5/c1-31-14-38-26-40-16-32(2)18-42(49(40)54)28-44-22-36(20-34-10-6-4-7-11-34)24-46(51(44)56)30-47-25-37(21-35-12-8-5-9-13-35)23-45(52(47)57)29-43-19-33(3)17-41(50(43)55)27-39(15-31)48(38)53/h4-19,22-25,53-57H,20-21,26-30H2,1-3H3
InChIKeyHPFPQZKPOJLIAA-UHFFFAOYSA-N
MW752.95 g/mol
LogP10.59
Rot. Bonds4

About 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol (PubChem CID 100998882) has the molecular formula C52H48O5 and a molecular weight of 752.95 g/mol. Its IUPAC name is 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol.

Molecular Properties

Compound Name5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
PubChem CID100998882
Molecular FormulaC52H48O5
Molecular Weight752.95 g/mol
Exact Mass752.35
IUPAC Name5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
SMILESCc1cc2c(O)c(c1)Cc1cc(C)cc(c1O)Cc1cc(Cc3ccccc3)cc(c1O)Cc1cc(Cc3ccccc3)cc(c1O)Cc1cc(C)cc(c1O)C2
InChIInChI=1S/C52H48O5/c1-31-14-38-26-40-16-32(2)18-42(49(40)54)28-44-22-36(20-34-10-6-4-7-11-34)24-46(51(44)56)30-47-25-37(21-35-12-8-5-9-13-35)23-45(52(47)57)29-43-19-33(3)17-41(50(43)55)27-39(15-31)48(38)53/h4-19,22-25,53-57H,20-21,26-30H2,1-3H3
InChIKeyHPFPQZKPOJLIAA-UHFFFAOYSA-N
XLogP10.59
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 510.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The IUPAC name of 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol (CID 100998882) is 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol.
What is the SMILES notation for 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The canonical SMILES for 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol is Cc1cc2c(O)c(c1)Cc1cc(C)cc(c1O)Cc1cc(Cc3ccccc3)cc(c1O)Cc1cc(Cc3ccccc3)cc(c1O)Cc1cc(C)cc(c1O)C2.
What is the InChIKey of 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The InChIKey is HPFPQZKPOJLIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48O5/c1-31-14-38-26-40-16-32(2)18-42(49(40)54)28-44-22-36(20-34-10-6-4-7-11-34)24-46(51(44)56)30-47-25-37(21-35-12-8-5-9-13-35)23-45(52(47)57)29-43-19-33(3)17-41(50(43)55)27-39(15-31)48(38)53/h4-19,22-25,53-57H,20-21,26-30H2,1-3H3.
What are the key properties of 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol has a molecular weight of 752.95 g/mol, XLogP of 10.59, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol is sourced from PubChem (CID 100998882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).