5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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

C56H68N4O4 — CID 14158381

IUPAC5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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
SMILESC=CCN(CC=C)Cc1cc2c(O)c(c1)Cc1cc(CN(CC=C)CC=C)cc(c1O)Cc1cc(CN(CC=C)CC=C)cc(c1O)Cc1cc(CN(CC=C)CC=C)cc(c1O)C2
InChIInChI=1S/C56H68N4O4/c1-9-17-57(18-10-2)37-41-25-45-33-47-27-42(38-58(19-11-3)20-12-4)29-49(54(47)62)35-51-31-44(40-60(23-15-7)24-16-8)32-52(56(51)64)36-50-30-43(39-59(21-13-5)22-14-6)28-48(55(50)63)34-46(26-41)53(45)61/h9-16,25-32,61-64H,1-8,17-24,33-40H2
InChIKeyAGXPKMMRESIJBO-UHFFFAOYSA-N
MW861.18 g/mol
LogP9.88
Rot. Bonds24

About 5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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[[bis(prop-2-enyl)amino]methyl]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 14158381) has the molecular formula C56H68N4O4 and a molecular weight of 861.18 g/mol. Its IUPAC name is 5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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[[bis(prop-2-enyl)amino]methyl]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 CID14158381
Molecular FormulaC56H68N4O4
Molecular Weight861.18 g/mol
Exact Mass860.52
IUPAC Name5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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
SMILESC=CCN(CC=C)Cc1cc2c(O)c(c1)Cc1cc(CN(CC=C)CC=C)cc(c1O)Cc1cc(CN(CC=C)CC=C)cc(c1O)Cc1cc(CN(CC=C)CC=C)cc(c1O)C2
InChIInChI=1S/C56H68N4O4/c1-9-17-57(18-10-2)37-41-25-45-33-47-27-42(38-58(19-11-3)20-12-4)29-49(54(47)62)35-51-31-44(40-60(23-15-7)24-16-8)32-52(56(51)64)36-50-30-43(39-59(21-13-5)22-14-6)28-48(55(50)63)34-46(26-41)53(45)61/h9-16,25-32,61-64H,1-8,17-24,33-40H2
InChIKeyAGXPKMMRESIJBO-UHFFFAOYSA-N
XLogP9.88
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.18
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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[[bis(prop-2-enyl)amino]methyl]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 14158381) is 5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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[[bis(prop-2-enyl)amino]methyl]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[[bis(prop-2-enyl)amino]methyl]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=CCN(CC=C)Cc1cc2c(O)c(c1)Cc1cc(CN(CC=C)CC=C)cc(c1O)Cc1cc(CN(CC=C)CC=C)cc(c1O)Cc1cc(CN(CC=C)CC=C)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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 AGXPKMMRESIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68N4O4/c1-9-17-57(18-10-2)37-41-25-45-33-47-27-42(38-58(19-11-3)20-12-4)29-49(54(47)62)35-51-31-44(40-60(23-15-7)24-16-8)32-52(56(51)64)36-50-30-43(39-59(21-13-5)22-14-6)28-48(55(50)63)34-46(26-41)53(45)61/h9-16,25-32,61-64H,1-8,17-24,33-40H2.
What are the key properties of 5,11,17,23-tetrakis[[bis(prop-2-enyl)amino]methyl]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[[bis(prop-2-enyl)amino]methyl]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 861.18 g/mol, XLogP of 9.88, 24 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[[bis(prop-2-enyl)amino]methyl]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 14158381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).