5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

About 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (PubChem CID 25229351) has the molecular formula C42H44O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name	5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
PubChem CID	25229351
Molecular Formula	C42H44O6
Molecular Weight	644.81 g/mol
Exact Mass	644.31
IUPAC Name	5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILES	C#CCOc1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(OCC#C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChI	InChI=1S/C42H44O6/c1-9-11-47-35-21-29-13-25-17-33(41(3,4)5)19-27(37(25)43)15-31-23-36(48-12-10-2)24-32(40(31)46)16-28-20-34(42(6,7)8)18-26(38(28)44)14-30(22-35)39(29)45/h1-2,17-24,43-46H,11-16H2,3-8H3
InChIKey	JTTWDQRSISYALM-UHFFFAOYSA-N
XLogP	7.80
TPSA	99.38 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?

The IUPAC name of 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (CID 25229351) is 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.

What is the SMILES notation for 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?

The canonical SMILES for 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is C#CCOc1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(OCC#C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?

The InChIKey is JTTWDQRSISYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O6/c1-9-11-47-35-21-29-13-25-17-33(41(3,4)5)19-27(37(25)43)15-31-23-36(48-12-10-2)24-32(40(31)46)16-28-20-34(42(6,7)8)18-26(38(28)44)14-30(22-35)39(29)45/h1-2,17-24,43-46H,11-16H2,3-8H3.

What are the key properties of 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?

5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol has a molecular weight of 644.81 g/mol, XLogP of 7.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-11,23-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 25229351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).