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

C38H51NO9 — CID 166606590

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

(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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 166606590) has the molecular formula C38H51NO9 and a molecular weight of 665.82 g/mol. Its IUPAC name is (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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: (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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: 166606590
• Molecular Formula: C38H51NO9
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.36
• IUPAC Name: (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C38H51NO9/c1-21(2)9-8-10-26(34(42)43)32-28-19-29(41)33-36(5)17-16-30(48-35(44)24-11-13-25(14-12-24)39(45)46)22(3)27(36)15-18-37(33,6)38(28,7)20-31(32)47-23(4)40/h9,11-14,22,27-31,33,41H,8,10,15-20H2,1-7H3,(H,42,43)/b32-26-/t22-,27-,28-,29?,30+,31-,33?,36-,37-,38-/m0/s1
• InChIKey: CZIQDZYRCBWZCV-WUECZIQFSA-N
• XLogP: 7.44
• TPSA: 153.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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 (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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 166606590) is (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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 (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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 (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O.

What is the InChIKey of (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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 CZIQDZYRCBWZCV-WUECZIQFSA-N. The full InChI is InChI=1S/C38H51NO9/c1-21(2)9-8-10-26(34(42)43)32-28-19-29(41)33-36(5)17-16-30(48-35(44)24-11-13-25(14-12-24)39(45)46)22(3)27(36)15-18-37(33,6)38(28,7)20-31(32)47-23(4)40/h9,11-14,22,27-31,33,41H,8,10,15-20H2,1-7H3,(H,42,43)/b32-26-/t22-,27-,28-,29?,30+,31-,33?,36-,37-,38-/m0/s1.

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

(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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 665.82 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(4-nitrobenzoyl)oxy-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 166606590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).