(3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate

C39H64N2O4 — CID 118403304

About (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate

(3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate (PubChem CID 118403304) has the molecular formula C39H64N2O4 and a molecular weight of 624.95 g/mol. Its IUPAC name is (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate.

Molecular Properties

• Compound Name: (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate
• PubChem CID: 118403304
• Molecular Formula: C39H64N2O4
• Molecular Weight: 624.95 g/mol
• Exact Mass: 624.49
• IUPAC Name: (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(C(CCCC(=O)OCc5cc(N)cc(N)c5)OO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C39H64N2O4/c1-25(2)8-6-9-26(3)33-14-15-34-32-13-12-29-22-28(16-18-38(29,4)35(32)17-19-39(33,34)5)36(45-43)10-7-11-37(42)44-24-27-20-30(40)23-31(41)21-27/h20-21,23,25-26,28-29,32-36,43H,6-19,22,24,40-41H2,1-5H3
• InChIKey: GFHAIURJCZLBTD-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 107.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.95
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate?

The IUPAC name of (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate (CID 118403304) is (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate.

What is the SMILES notation for (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate?

The canonical SMILES for (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate is CC(C)CCCC(C)C1CCC2C3CCC4CC(C(CCCC(=O)OCc5cc(N)cc(N)c5)OO)CCC4(C)C3CCC12C.

What is the InChIKey of (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate?

The InChIKey is GFHAIURJCZLBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O4/c1-25(2)8-6-9-26(3)33-14-15-34-32-13-12-29-22-28(16-18-38(29,4)35(32)17-19-39(33,34)5)36(45-43)10-7-11-37(42)44-24-27-20-30(40)23-31(41)21-27/h20-21,23,25-26,28-29,32-36,43H,6-19,22,24,40-41H2,1-5H3.

What are the key properties of (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate?

(3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate has a molecular weight of 624.95 g/mol, XLogP of 9.66, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-diaminophenyl)methyl 5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-5-hydroperoxypentanoate is sourced from PubChem (CID 118403304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).