2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

C40H70N4O5 — CID 91025394

About 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (PubChem CID 91025394) has the molecular formula C40H70N4O5 and a molecular weight of 687.02 g/mol. Its IUPAC name is 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• PubChem CID: 91025394
• Molecular Formula: C40H70N4O5
• Molecular Weight: 687.02 g/mol
• Exact Mass: 686.53
• IUPAC Name: 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)C(CC(O)C3[C@]4(C)CCC(NCCCNCCCNCCCN)[C@@H](C)C4CC[C@@]32C)C1=C(CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C40H70N4O5/c1-26(2)12-8-13-29(37(47)48)35-31-24-33(46)36-38(5)16-15-32(44-23-11-22-43-21-10-20-42-19-9-18-41)27(3)30(38)14-17-39(36,6)40(31,7)25-34(35)49-28(4)45/h12,27,30-34,36,42-44,46H,8-11,13-25,41H2,1-7H3,(H,47,48)/t27-,30?,31?,32?,33?,34-,36?,38+,39-,40-/m0/s1
• InChIKey: QHHOXBBMQJIGPA-SJSZQJQLSA-N
• XLogP: 5.57
• TPSA: 145.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.02
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The IUPAC name of 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (CID 91025394) is 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

What is the SMILES notation for 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The canonical SMILES for 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is CC(=O)O[C@H]1C[C@@]2(C)C(CC(O)C3[C@]4(C)CCC(NCCCNCCCNCCCN)[C@@H](C)C4CC[C@@]32C)C1=C(CCC=C(C)C)C(=O)O.

What is the InChIKey of 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

The InChIKey is QHHOXBBMQJIGPA-SJSZQJQLSA-N. The full InChI is InChI=1S/C40H70N4O5/c1-26(2)12-8-13-29(37(47)48)35-31-24-33(46)36-38(5)16-15-32(44-23-11-22-43-21-10-20-42-19-9-18-41)27(3)30(38)14-17-39(36,6)40(31,7)25-34(35)49-28(4)45/h12,27,30-34,36,42-44,46H,8-11,13-25,41H2,1-7H3,(H,47,48)/t27-,30?,31?,32?,33?,34-,36?,38+,39-,40-/m0/s1.

What are the key properties of 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?

2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid has a molecular weight of 687.02 g/mol, XLogP of 5.57, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,8S,10R,11R,14S,16S)-16-acetyloxy-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 91025394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).