2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol

C32H26O4 — CID 15439730

IUPAC2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol
SMILESC[C@]12Oc3ccccc3[C@@]34C[C@@](C)(c5ccccc5O3)[C@](c3ccccc3O)(Oc3ccccc31)[C@H]24
InChIInChI=1S/C32H26O4/c1-29-19-31(35-25-16-8-4-12-21(25)29)23-14-6-10-18-27(23)34-30(2)22-13-5-9-17-26(22)36-32(29,28(30)31)20-11-3-7-15-24(20)33/h3-18,28,33H,19H2,1-2H3/t28-,29+,30+,31-,32-/m1/s1
InChIKeyJVTXAMLNFIDJHM-UNKWROQRSA-N
MW474.56 g/mol
LogP6.55
Rot. Bonds1

About 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol

2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol (PubChem CID 15439730) has the molecular formula C32H26O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol.

Molecular Properties

Compound Name2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol
PubChem CID15439730
Molecular FormulaC32H26O4
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Name2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol
SMILESC[C@]12Oc3ccccc3[C@@]34C[C@@](C)(c5ccccc5O3)[C@](c3ccccc3O)(Oc3ccccc31)[C@H]24
InChIInChI=1S/C32H26O4/c1-29-19-31(35-25-16-8-4-12-21(25)29)23-14-6-10-18-27(23)34-30(2)22-13-5-9-17-26(22)36-32(29,28(30)31)20-11-3-7-15-24(20)33/h3-18,28,33H,19H2,1-2H3/t28-,29+,30+,31-,32-/m1/s1
InChIKeyJVTXAMLNFIDJHM-UNKWROQRSA-N
XLogP6.55
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol?
The IUPAC name of 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol (CID 15439730) is 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol.
What is the SMILES notation for 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol?
The canonical SMILES for 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol is C[C@]12Oc3ccccc3[C@@]34C[C@@](C)(c5ccccc5O3)[C@](c3ccccc3O)(Oc3ccccc31)[C@H]24.
What is the InChIKey of 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol?
The InChIKey is JVTXAMLNFIDJHM-UNKWROQRSA-N. The full InChI is InChI=1S/C32H26O4/c1-29-19-31(35-25-16-8-4-12-21(25)29)23-14-6-10-18-27(23)34-30(2)22-13-5-9-17-26(22)36-32(29,28(30)31)20-11-3-7-15-24(20)33/h3-18,28,33H,19H2,1-2H3/t28-,29+,30+,31-,32-/m1/s1.
What are the key properties of 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol?
2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol has a molecular weight of 474.56 g/mol, XLogP of 6.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9R,17R,18S,26R)-9,18-dimethyl-8,16,25-trioxaheptacyclo[15.8.1.11,18.02,7.09,26.010,15.019,24]heptacosa-2,4,6,10,12,14,19,21,23-nonaen-17-yl]phenol is sourced from PubChem (CID 15439730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).