benzene-1,3-diamine;[17-(5,6-dimethylheptan-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

C47H70N2O4 — CID 123998178

About benzene-1,3-diamine;[17-(5,6-dimethylheptan-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

benzene-1,3-diamine;[17-(5,6-dimethylheptan-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 (PubChem CID 123998178) has the molecular formula C47H70N2O4 and a molecular weight of 727.09 g/mol. Its IUPAC name is benzene-1,3-diamine;[17-(5,6-dimethylheptan-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.

Molecular Properties

• Compound Name: benzene-1,3-diamine;[17-(5,6-dimethylheptan-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
• PubChem CID: 123998178
• Molecular Formula: C47H70N2O4
• Molecular Weight: 727.09 g/mol
• Exact Mass: 726.53
• IUPAC Name: benzene-1,3-diamine;[17-(5,6-dimethylheptan-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
• SMILES: CCOc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43C)C2)cc1CO.Nc1cccc(N)c1
• InChI: InChI=1S/C41H62O4.C6H8N2/c1-9-44-37-16-12-30(24-31(37)26-42)13-17-38(43)45-33-18-21-39(6)32(25-33)14-15-36-35(39)20-23-40(7)34(19-22-41(36,40)8)29(5)11-10-28(4)27(2)3;7-5-2-1-3-6(8)4-5/h12-14,16-17,24,27-29,33-36,42H,9-11,15,18-23,25-26H2,1-8H3;1-4H,7-8H2/b17-13+
• InChIKey: OVXXWKRAJSMBPO-IWSIBTJSSA-N
• XLogP: 11.03
• TPSA: 107.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.09
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 benzene-1,3-diamine;[17-(5,6-dimethylheptan-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?

The IUPAC name of benzene-1,3-diamine;[17-(5,6-dimethylheptan-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 (CID 123998178) is benzene-1,3-diamine;[17-(5,6-dimethylheptan-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.

What is the SMILES notation for benzene-1,3-diamine;[17-(5,6-dimethylheptan-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?

The canonical SMILES for benzene-1,3-diamine;[17-(5,6-dimethylheptan-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 is CCOc1ccc(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43C)C2)cc1CO.Nc1cccc(N)c1.

What is the InChIKey of benzene-1,3-diamine;[17-(5,6-dimethylheptan-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?

The InChIKey is OVXXWKRAJSMBPO-IWSIBTJSSA-N. The full InChI is InChI=1S/C41H62O4.C6H8N2/c1-9-44-37-16-12-30(24-31(37)26-42)13-17-38(43)45-33-18-21-39(6)32(25-33)14-15-36-35(39)20-23-40(7)34(19-22-41(36,40)8)29(5)11-10-28(4)27(2)3;7-5-2-1-3-6(8)4-5/h12-14,16-17,24,27-29,33-36,42H,9-11,15,18-23,25-26H2,1-8H3;1-4H,7-8H2/b17-13+;.

What are the key properties of benzene-1,3-diamine;[17-(5,6-dimethylheptan-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?

benzene-1,3-diamine;[17-(5,6-dimethylheptan-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 has a molecular weight of 727.09 g/mol, XLogP of 11.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,3-diamine;[17-(5,6-dimethylheptan-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 is sourced from PubChem (CID 123998178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).