[17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride

C46H87Cl3N4O3 — CID 174055998

About [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride

[17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride (PubChem CID 174055998) has the molecular formula C46H87Cl3N4O3 and a molecular weight of 850.59 g/mol. Its IUPAC name is [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride.

Molecular Properties

• Compound Name: [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride
• PubChem CID: 174055998
• Molecular Formula: C46H87Cl3N4O3
• Molecular Weight: 850.59 g/mol
• Exact Mass: 848.58
• IUPAC Name: [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride
• SMILES: CC[C@H](CC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)N(CCCCNCCC(C)N)CCC(C)N)CCC4(C)C3CCC21C)C(C)C.Cl.Cl.Cl
• InChI: InChI=1S/C46H84N4O3.3ClH/c1-9-36(32(2)3)16-15-33(4)40-19-20-41-39-18-17-37-31-38(21-25-45(37,7)42(39)22-26-46(40,41)8)53-44(52)14-12-13-43(51)50(30-24-35(6)48)29-11-10-27-49-28-23-34(5)47;;;/h17,32-36,38-42,49H,9-16,18-31,47-48H2,1-8H3;3*1H/t33-,34?,35?,36-,38?,39?,40?,41?,42?,45?,46?;;;/m1.../s1
• InChIKey: VQQNDAQGBGFPLP-KNVKUVSISA-N
• XLogP: 10.68
• TPSA: 110.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.59
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride?

The IUPAC name of [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride (CID 174055998) is [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride.

What is the SMILES notation for [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride?

The canonical SMILES for [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride is CC[C@H](CC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)N(CCCCNCCC(C)N)CCC(C)N)CCC4(C)C3CCC21C)C(C)C.Cl.Cl.Cl.

What is the InChIKey of [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride?

The InChIKey is VQQNDAQGBGFPLP-KNVKUVSISA-N. The full InChI is InChI=1S/C46H84N4O3.3ClH/c1-9-36(32(2)3)16-15-33(4)40-19-20-41-39-18-17-37-31-38(21-25-45(37,7)42(39)22-26-46(40,41)8)53-44(52)14-12-13-43(51)50(30-24-35(6)48)29-11-10-27-49-28-23-34(5)47;;;/h17,32-36,38-42,49H,9-16,18-31,47-48H2,1-8H3;3*1H/t33-,34?,35?,36-,38?,39?,40?,41?,42?,45?,46?;;;/m1.../s1.

What are the key properties of [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride?

[17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride has a molecular weight of 850.59 g/mol, XLogP of 10.68, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[3-aminobutyl-[4-(3-aminobutylamino)butyl]amino]-5-oxopentanoate;trihydrochloride is sourced from PubChem (CID 174055998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).