5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine

C38H62N2O2 — CID 58289385

About 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine

5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine (PubChem CID 58289385) has the molecular formula C38H62N2O2 and a molecular weight of 578.93 g/mol. Its IUPAC name is 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
• PubChem CID: 58289385
• Molecular Formula: C38H62N2O2
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.48
• IUPAC Name: 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
• SMILES: CC(C)=CCCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(C(OO)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C38H62N2O2/c1-24(2)11-9-10-12-25(3)29-16-19-38(8)31-13-14-33-35(4,5)32(34(42-41)26-21-27(39)23-28(40)22-26)15-18-36(33,6)30(31)17-20-37(29,38)7/h11,21-23,25,29-34,41H,9-10,12-20,39-40H2,1-8H3
• InChIKey: RHKAZQOQYNABAO-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 81.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine?

The IUPAC name of 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine (CID 58289385) is 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine.

What is the SMILES notation for 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine?

The canonical SMILES for 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine is CC(C)=CCCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(C(OO)c5cc(N)cc(N)c5)CCC4(C)C3CCC12C.

What is the InChIKey of 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine?

The InChIKey is RHKAZQOQYNABAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O2/c1-24(2)11-9-10-12-25(3)29-16-19-38(8)31-13-14-33-35(4,5)32(34(42-41)26-21-27(39)23-28(40)22-26)15-18-36(33,6)30(31)17-20-37(29,38)7/h11,21-23,25,29-34,41H,9-10,12-20,39-40H2,1-8H3.

What are the key properties of 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine?

5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine has a molecular weight of 578.93 g/mol, XLogP of 10.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine is sourced from PubChem (CID 58289385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).