5,11,17,23-tetrakis(diethylaminomethyl)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

C48H68N4O4 — CID 14158380

IUPAC5,11,17,23-tetrakis(diethylaminomethyl)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
SMILESCCN(CC)Cc1cc2c(O)c(c1)Cc1cc(CN(CC)CC)cc(c1O)Cc1cc(CN(CC)CC)cc(c1O)Cc1cc(CN(CC)CC)cc(c1O)C2
InChIInChI=1S/C48H68N4O4/c1-9-49(10-2)29-33-17-37-25-39-19-34(30-50(11-3)12-4)21-41(46(39)54)27-43-23-36(32-52(15-7)16-8)24-44(48(43)56)28-42-22-35(31-51(13-5)14-6)20-40(47(42)55)26-38(18-33)45(37)53/h17-24,53-56H,9-16,25-32H2,1-8H3
InChIKeyRMTFKXYPGXAXDQ-UHFFFAOYSA-N
MW765.10 g/mol
LogP8.55
Rot. Bonds16

About 5,11,17,23-tetrakis(diethylaminomethyl)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

5,11,17,23-tetrakis(diethylaminomethyl)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 14158380) has the molecular formula C48H68N4O4 and a molecular weight of 765.10 g/mol. Its IUPAC name is 5,11,17,23-tetrakis(diethylaminomethyl)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 Name5,11,17,23-tetrakis(diethylaminomethyl)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 CID14158380
Molecular FormulaC48H68N4O4
Molecular Weight765.10 g/mol
Exact Mass764.52
IUPAC Name5,11,17,23-tetrakis(diethylaminomethyl)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
SMILESCCN(CC)Cc1cc2c(O)c(c1)Cc1cc(CN(CC)CC)cc(c1O)Cc1cc(CN(CC)CC)cc(c1O)Cc1cc(CN(CC)CC)cc(c1O)C2
InChIInChI=1S/C48H68N4O4/c1-9-49(10-2)29-33-17-37-25-39-19-34(30-50(11-3)12-4)21-41(46(39)54)27-43-23-36(32-52(15-7)16-8)24-44(48(43)56)28-42-22-35(31-51(13-5)14-6)20-40(47(42)55)26-38(18-33)45(37)53/h17-24,53-56H,9-16,25-32H2,1-8H3
InChIKeyRMTFKXYPGXAXDQ-UHFFFAOYSA-N
XLogP8.55
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.10
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5,11,17,23-tetrakis(diethylaminomethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis(diethylaminomethyl)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 5,11,17,23-tetrakis(diethylaminomethyl)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 14158380) is 5,11,17,23-tetrakis(diethylaminomethyl)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 5,11,17,23-tetrakis(diethylaminomethyl)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 5,11,17,23-tetrakis(diethylaminomethyl)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 CCN(CC)Cc1cc2c(O)c(c1)Cc1cc(CN(CC)CC)cc(c1O)Cc1cc(CN(CC)CC)cc(c1O)Cc1cc(CN(CC)CC)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetrakis(diethylaminomethyl)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 RMTFKXYPGXAXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N4O4/c1-9-49(10-2)29-33-17-37-25-39-19-34(30-50(11-3)12-4)21-41(46(39)54)27-43-23-36(32-52(15-7)16-8)24-44(48(43)56)28-42-22-35(31-51(13-5)14-6)20-40(47(42)55)26-38(18-33)45(37)53/h17-24,53-56H,9-16,25-32H2,1-8H3.
What are the key properties of 5,11,17,23-tetrakis(diethylaminomethyl)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?
5,11,17,23-tetrakis(diethylaminomethyl)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 765.10 g/mol, XLogP of 8.55, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrakis(diethylaminomethyl)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 14158380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).