tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

C145H214N6O12 — CID 159440877

About tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate

tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 159440877) has the molecular formula C145H214N6O12 and a molecular weight of 2233.34 g/mol. Its IUPAC name is tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
• PubChem CID: 159440877
• Molecular Formula: C145H214N6O12
• Molecular Weight: 2233.34 g/mol
• Exact Mass: 2231.63
• IUPAC Name: tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
• SMILES: CCOc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43C)C2)cc1CO.CCOc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC(C)=C(C)C)CCC3(C)C5CC=C4C2(C)C)cc1CO.CCOc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCCC(C)C)CCC3(C)C5CCC4C2(C)C)cc1CO.Nc1cccc(N)c1.Nc1cccc(N)c1.Nc1cccc(N)c1
• InChI: InChI=1S/C43H62O4.2C42H64O4.3C6H8N2/c1-10-46-34-15-13-31(25-32(34)26-44)14-18-38(45)47-37-20-22-42-27-43(42)24-23-40(8)33(30(5)12-11-29(4)28(2)3)19-21-41(40,9)36(43)17-16-35(42)39(37,6)7;1-9-45-33-15-13-30(25-31(33)26-43)14-18-37(44)46-36-20-22-41-27-42(41)24-23-39(7)32(29(4)12-10-11-28(2)3)19-21-40(39,8)35(42)17-16-34(41)38(36,5)6;1-9-31(28(3)4)14-11-29(5)35-20-23-42(8)37-16-15-33-26-34(19-22-40(33,6)36(37)21-24-41(35,42)7)46-39(44)18-13-30-12-17-38(45-10-2)32(25-30)27-43;3*7-5-2-1-3-6(8)4-5/h13-16,18,25,30,33,36-37,44H,10-12,17,19-24,26-27H2,1-9H3;13-15,18,25,28-29,32,34-36,43H,9-12,16-17,19-24,26-27H2,1-8H3;12-13,15,17-18,25,28-29,31,34-37,43H,9-11,14,16,19-24,26-27H2,1-8H3;3*1-4H,7-8H2/b2*18-14+;18-13+
• InChIKey: LSDRGQJUWDECBK-SWLMQVJOSA-N
• XLogP: 34.16
• TPSA: 323.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.34
LogP ≤ 5	34.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The IUPAC name of tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate (CID 159440877) is tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate.

What is the SMILES notation for tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The canonical SMILES for tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate is CCOc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43C)C2)cc1CO.CCOc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC(C)=C(C)C)CCC3(C)C5CC=C4C2(C)C)cc1CO.CCOc1ccc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCCC(C)C)CCC3(C)C5CCC4C2(C)C)cc1CO.Nc1cccc(N)c1.Nc1cccc(N)c1.Nc1cccc(N)c1.

What is the InChIKey of tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

The InChIKey is LSDRGQJUWDECBK-SWLMQVJOSA-N. The full InChI is InChI=1S/C43H62O4.2C42H64O4.3C6H8N2/c1-10-46-34-15-13-31(25-32(34)26-44)14-18-38(45)47-37-20-22-42-27-43(42)24-23-40(8)33(30(5)12-11-29(4)28(2)3)19-21-41(40,9)36(43)17-16-35(42)39(37,6)7;1-9-45-33-15-13-30(25-31(33)26-43)14-18-37(44)46-36-20-22-41-27-42(41)24-23-39(7)32(29(4)12-10-11-28(2)3)19-21-40(39,8)35(42)17-16-34(41)38(36,5)6;1-9-31(28(3)4)14-11-29(5)35-20-23-42(8)37-16-15-33-26-34(19-22-40(33,6)36(37)21-24-41(35,42)7)46-39(44)18-13-30-12-17-38(45-10-2)32(25-30)27-43;3*7-5-2-1-3-6(8)4-5/h13-16,18,25,30,33,36-37,44H,10-12,17,19-24,26-27H2,1-9H3;13-15,18,25,28-29,32,34-36,43H,9-12,16-17,19-24,26-27H2,1-8H3;12-13,15,17-18,25,28-29,31,34-37,43H,9-11,14,16,19-24,26-27H2,1-8H3;3*1-4H,7-8H2/b2*18-14+;18-13+;;;.

What are the key properties of tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate?

tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 2233.34 g/mol, XLogP of 34.16, 33 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(benzene-1,3-diamine);[15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[17-(5-ethyl-6-methylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate;[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 159440877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).