5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol

C30H36O3 — CID 162882035

IUPAC5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol
SMILESCc1cc2c(cc1O)C1(O)Cc3c(c(C)cc4c(C(C)C)ccc(C)c34)OC1CC2C(C)C
InChIInChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3
InChIKeyDDVIVMMKNAZNJE-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.93
Rot. Bonds2

About 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol

5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol (PubChem CID 162882035) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol.

Molecular Properties

Compound Name5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol
PubChem CID162882035
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol
SMILESCc1cc2c(cc1O)C1(O)Cc3c(c(C)cc4c(C(C)C)ccc(C)c34)OC1CC2C(C)C
InChIInChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3
InChIKeyDDVIVMMKNAZNJE-UHFFFAOYSA-N
XLogP6.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol?
The IUPAC name of 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol (CID 162882035) is 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol.
What is the SMILES notation for 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol?
The canonical SMILES for 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol is Cc1cc2c(cc1O)C1(O)Cc3c(c(C)cc4c(C(C)C)ccc(C)c34)OC1CC2C(C)C.
What is the InChIKey of 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol?
The InChIKey is DDVIVMMKNAZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3.
What are the key properties of 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol?
5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol has a molecular weight of 444.62 g/mol, XLogP of 6.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,19-trimethyl-8,16-di(propan-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4,6,8,10,17(22),18,20-octaene-1,20-diol is sourced from PubChem (CID 162882035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).