7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol

C32H40O6 — CID 10697304

IUPAC7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol
SMILESCCc1cc2c(O)c(c1)COCc1cc(C(C)(C)C)cc(c1O)COCc1cc(CC)cc(c1O)COC2
InChIInChI=1S/C32H40O6/c1-6-20-8-22-14-36-15-23-9-21(7-2)11-25(30(23)34)17-38-19-27-13-28(32(3,4)5)12-26(31(27)35)18-37-16-24(10-20)29(22)33/h8-13,33-35H,6-7,14-19H2,1-5H3
InChIKeyKTIUVLSSISYUGA-UHFFFAOYSA-N
MW520.67 g/mol
LogP6.69
Rot. Bonds2

About 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol

7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol (PubChem CID 10697304) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol.

Molecular Properties

Compound Name7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol
PubChem CID10697304
Molecular FormulaC32H40O6
Molecular Weight520.67 g/mol
Exact Mass520.28
IUPAC Name7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol
SMILESCCc1cc2c(O)c(c1)COCc1cc(C(C)(C)C)cc(c1O)COCc1cc(CC)cc(c1O)COC2
InChIInChI=1S/C32H40O6/c1-6-20-8-22-14-36-15-23-9-21(7-2)11-25(30(23)34)17-38-19-27-13-28(32(3,4)5)12-26(31(27)35)18-37-16-24(10-20)29(22)33/h8-13,33-35H,6-7,14-19H2,1-5H3
InChIKeyKTIUVLSSISYUGA-UHFFFAOYSA-N
XLogP6.69
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),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-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol?
The IUPAC name of 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol (CID 10697304) is 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol.
What is the SMILES notation for 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol?
The canonical SMILES for 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol is CCc1cc2c(O)c(c1)COCc1cc(C(C)(C)C)cc(c1O)COCc1cc(CC)cc(c1O)COC2.
What is the InChIKey of 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol?
The InChIKey is KTIUVLSSISYUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O6/c1-6-20-8-22-14-36-15-23-9-21(7-2)11-25(30(23)34)17-38-19-27-13-28(32(3,4)5)12-26(31(27)35)18-37-16-24(10-20)29(22)33/h8-13,33-35H,6-7,14-19H2,1-5H3.
What are the key properties of 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol?
7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol has a molecular weight of 520.67 g/mol, XLogP of 6.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-15,23-diethyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol is sourced from PubChem (CID 10697304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).