7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol

C35H46O6 — CID 10650558

IUPAC7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol
SMILESCC(C)c1cc2c(O)c(c1)COCc1cc(C(C)(C)C)cc(c1O)COCc1cc(C(C)(C)C)cc(c1O)COC2
InChIInChI=1S/C35H46O6/c1-21(2)22-9-23-15-39-17-25-11-29(34(3,4)5)13-27(32(25)37)19-41-20-28-14-30(35(6,7)8)12-26(33(28)38)18-40-16-24(10-22)31(23)36/h9-14,21,36-38H,15-20H2,1-8H3
InChIKeyHBXLKZBPGAGHQZ-UHFFFAOYSA-N
MW562.75 g/mol
LogP7.99
Rot. Bonds1

About 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol

7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol (PubChem CID 10650558) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol.

Molecular Properties

Compound Name7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol
PubChem CID10650558
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol
SMILESCC(C)c1cc2c(O)c(c1)COCc1cc(C(C)(C)C)cc(c1O)COCc1cc(C(C)(C)C)cc(c1O)COC2
InChIInChI=1S/C35H46O6/c1-21(2)22-9-23-15-39-17-25-11-29(34(3,4)5)13-27(32(25)37)19-41-20-28-14-30(35(6,7)8)12-26(33(28)38)18-40-16-24(10-22)31(23)36/h9-14,21,36-38H,15-20H2,1-8H3
InChIKeyHBXLKZBPGAGHQZ-UHFFFAOYSA-N
XLogP7.99
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol?
The IUPAC name of 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol (CID 10650558) is 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol.
What is the SMILES notation for 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol?
The canonical SMILES for 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol is CC(C)c1cc2c(O)c(c1)COCc1cc(C(C)(C)C)cc(c1O)COCc1cc(C(C)(C)C)cc(c1O)COC2.
What is the InChIKey of 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol?
The InChIKey is HBXLKZBPGAGHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O6/c1-21(2)22-9-23-15-39-17-25-11-29(34(3,4)5)13-27(32(25)37)19-41-20-28-14-30(35(6,7)8)12-26(33(28)38)18-40-16-24(10-22)31(23)36/h9-14,21,36-38H,15-20H2,1-8H3.
What are the key properties of 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol?
7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol has a molecular weight of 562.75 g/mol, XLogP of 7.99, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-ditert-butyl-23-propan-2-yl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5(27),6,8,13,15,17(26),21(25),22-nonaene-25,26,27-triol is sourced from PubChem (CID 10650558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).