(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C34H52 — CID 167549235

About (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 167549235) has the molecular formula C34H52 and a molecular weight of 460.79 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 167549235
• Molecular Formula: C34H52
• Molecular Weight: 460.79 g/mol
• Exact Mass: 460.41
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/C56CC7CC(CC(C7)C5)C6)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C34H52/c1-22-9-12-32(3)27(15-22)5-6-28-30-8-7-29(33(30,4)13-11-31(28)32)23(2)10-14-34-19-24-16-25(20-34)18-26(17-24)21-34/h5,10,14,22-26,28-31H,6-9,11-13,15-21H2,1-4H3/b14-10+/t22-,23+,24?,25?,26?,28-,29+,30-,31-,32-,33+,34?/m0/s1
• InChIKey: NRZCENSDJWENAB-SUQRYQGNSA-N
• XLogP: 9.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.79
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 167549235) is (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/C56CC7CC(CC(C7)C5)C6)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is NRZCENSDJWENAB-SUQRYQGNSA-N. The full InChI is InChI=1S/C34H52/c1-22-9-12-32(3)27(15-22)5-6-28-30-8-7-29(33(30,4)13-11-31(28)32)23(2)10-14-34-19-24-16-25(20-34)18-26(17-24)21-34/h5,10,14,22-26,28-31H,6-9,11-13,15-21H2,1-4H3/b14-10+/t22-,23+,24?,25?,26?,28-,29+,30-,31-,32-,33+,34?/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 460.79 g/mol, XLogP of 9.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-(1-adamantyl)but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 167549235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).