[(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C41H71N5O5 — CID 142171031

About [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 142171031) has the molecular formula C41H71N5O5 and a molecular weight of 714.05 g/mol. Its IUPAC name is [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 142171031
• Molecular Formula: C41H71N5O5
• Molecular Weight: 714.05 g/mol
• Exact Mass: 713.55
• IUPAC Name: [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES: CCNCCCNCCNCCCNC(=O)/C(CCC=C(C)C)=C1\C(OC(C)=O)CC2(C)C1CC(O)C1C3(C)CC[C@H](N=O)[C@H](C)C3CC[C@@]12C
• InChI: InChI=1S/C41H71N5O5/c1-9-42-19-11-20-43-23-24-44-21-12-22-45-38(49)30(14-10-13-27(2)3)36-32-25-34(48)37-39(6)17-16-33(46-50)28(4)31(39)15-18-40(37,7)41(32,8)26-35(36)51-29(5)47/h13,28,31-35,37,42-44,48H,9-12,14-26H2,1-8H3,(H,45,49)/b36-30-/t28-,31?,32?,33+,34?,35?,37?,39?,40+,41?/m1/s1
• InChIKey: VCZSOZYTNDFCTQ-PVCJKRONSA-N
• XLogP: 6.04
• TPSA: 141.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.05
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

The IUPAC name of [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 142171031) is [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

What is the SMILES notation for [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

The canonical SMILES for [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CCNCCCNCCNCCCNC(=O)/C(CCC=C(C)C)=C1\C(OC(C)=O)CC2(C)C1CC(O)C1C3(C)CC[C@H](N=O)[C@H](C)C3CC[C@@]12C.

What is the InChIKey of [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

The InChIKey is VCZSOZYTNDFCTQ-PVCJKRONSA-N. The full InChI is InChI=1S/C41H71N5O5/c1-9-42-19-11-20-43-23-24-44-21-12-22-45-38(49)30(14-10-13-27(2)3)36-32-25-34(48)37-39(6)17-16-33(46-50)28(4)31(39)15-18-40(37,7)41(32,8)26-35(36)51-29(5)47/h13,28,31-35,37,42-44,48H,9-12,14-26H2,1-8H3,(H,45,49)/b36-30-/t28-,31?,32?,33+,34?,35?,37?,39?,40+,41?/m1/s1.

What are the key properties of [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

[(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 714.05 g/mol, XLogP of 6.04, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,8S,17Z)-17-[1-[3-[2-[3-(ethylamino)propylamino]ethylamino]propylamino]-6-methyl-1-oxohept-5-en-2-ylidene]-11-hydroxy-4,8,10,14-tetramethyl-3-nitroso-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 142171031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).