hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol

C30H28O2 — CID 159415253

IUPAChexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol
SMILESOc1ccc2c3c(ccc2c1)C1=CC(CC1)c1ccc2cc(O)ccc2c1CCCCC3
InChIInChI=1S/C30H28O2/c31-23-10-14-27-21(17-23)8-12-25-19-6-7-20(16-19)26-13-9-22-18-24(32)11-15-28(22)30(26)5-3-1-2-4-29(25)27/h8-19,31-32H,1-7H2
InChIKeyLPBUEVHCPGYURL-UHFFFAOYSA-N
MW420.55 g/mol
LogP7.63
Rot. Bonds

About hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol

hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol (PubChem CID 159415253) has the molecular formula C30H28O2 and a molecular weight of 420.55 g/mol. Its IUPAC name is hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol.

Molecular Properties

Compound Namehexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol
PubChem CID159415253
Molecular FormulaC30H28O2
Molecular Weight420.55 g/mol
Exact Mass420.21
IUPAC Namehexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol
SMILESOc1ccc2c3c(ccc2c1)C1=CC(CC1)c1ccc2cc(O)ccc2c1CCCCC3
InChIInChI=1S/C30H28O2/c31-23-10-14-27-21(17-23)8-12-25-19-6-7-20(16-19)26-13-9-22-18-24(32)11-15-28(22)30(26)5-3-1-2-4-29(25)27/h8-19,31-32H,1-7H2
InChIKeyLPBUEVHCPGYURL-UHFFFAOYSA-N
XLogP7.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol?
The IUPAC name of hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol (CID 159415253) is hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol.
What is the SMILES notation for hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol?
The canonical SMILES for hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol is Oc1ccc2c3c(ccc2c1)C1=CC(CC1)c1ccc2cc(O)ccc2c1CCCCC3.
What is the InChIKey of hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol?
The InChIKey is LPBUEVHCPGYURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2/c31-23-10-14-27-21(17-23)8-12-25-19-6-7-20(16-19)26-13-9-22-18-24(32)11-15-28(22)30(26)5-3-1-2-4-29(25)27/h8-19,31-32H,1-7H2.
What are the key properties of hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol?
hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol has a molecular weight of 420.55 g/mol, XLogP of 7.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[25.2.1.02,11.05,10.017,26.018,23]triaconta-1(30),2(11),3,5(10),6,8,17(26),18(23),19,21,24-undecaene-7,21-diol is sourced from PubChem (CID 159415253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).