(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cycloheptylbut-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

C31H50 — CID 167543342

About (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cycloheptylbut-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-cycloheptylbut-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 167543342) has the molecular formula C31H50 and a molecular weight of 422.74 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cycloheptylbut-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-cycloheptylbut-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: 167543342
• Molecular Formula: C31H50
• Molecular Weight: 422.74 g/mol
• Exact Mass: 422.39
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cycloheptylbut-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/C5CCCCCC5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C31H50/c1-22-17-19-30(3)25(21-22)13-14-26-28-16-15-27(31(28,4)20-18-29(26)30)23(2)11-12-24-9-7-5-6-8-10-24/h11-13,22-24,26-29H,5-10,14-21H2,1-4H3/b12-11+/t22-,23+,26-,27+,28-,29-,30-,31+/m0/s1
• InChIKey: YLDNKZSTIMKMJI-WSFGLLNMSA-N
• XLogP: 9.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.74
LogP ≤ 5	9.36
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-cycloheptylbut-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-cycloheptylbut-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 167543342) is (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cycloheptylbut-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-cycloheptylbut-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-cycloheptylbut-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/C5CCCCCC5)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cycloheptylbut-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 YLDNKZSTIMKMJI-WSFGLLNMSA-N. The full InChI is InChI=1S/C31H50/c1-22-17-19-30(3)25(21-22)13-14-26-28-16-15-27(31(28,4)20-18-29(26)30)23(2)11-12-24-9-7-5-6-8-10-24/h11-13,22-24,26-29H,5-10,14-21H2,1-4H3/b12-11+/t22-,23+,26-,27+,28-,29-,30-,31+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cycloheptylbut-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-cycloheptylbut-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 422.74 g/mol, XLogP of 9.36, 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-cycloheptylbut-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 167543342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).